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CAS 100277-27-8 2H-Thiopyran-4-methanol, tetrahydro- molecular structure lightbox
CAS RN: 100277-27-8

2H-Thiopyran-4-methanol, tetrahydro-

  • Product code: SSC-000721
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 0.1g, 0.25g, 1g, 5g
  • Available purity: >97%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 100277-27-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >97% 0 Out of Stock Beijing Inquiry
0.25g >97% 0 Out of Stock Shanghai Inquiry
1g >97% 0 Out of Stock Shanghai Inquiry
5g >97% 0 Out of Stock Shenzhen Inquiry

100277-27-8 / thian-4-ylmethanol

2H-THIOPYRAN-4-METHANOL, TETRAHYDRO- | 4-(Hydroxymethyl)tetrahydro-2H-thiopyran | RefChem:516202

Standard CAS: 100277-27-8 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
100277-27-8
Multi CAS
Yes
Molecular Formula
C6H12OS
Molecular Weight
132.230000
Exact Mass
132.060886
SMILES
C1CSCCC1CO
InChI
InChI=1S/C6H12OS/c7-5-6-1-3-8-4-2-6/h6-7H,1-5H2
InChIKey
LMVCLDAMMNHILO-UHFFFAOYSA-N
Synonyms
2H-THIOPYRAN-4-METHANOL, TETRAHYDRO- 4-(Hydroxymethyl)tetrahydro-2H-thiopyran RefChem:516202 641-345-2 (Tetrahydro-2H-thiopyran-4-yl)methanol

Computed Properties

Structural Parameters

Heavy atom count
8
Fraction Csp3
1
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
37.13
TPSA
20.23

LogP / Solubility

WLOGP
1.12
MLOGP
0.98
XLogP3
0.9
Consensus LogP
1
Log S (ESOL)
-1.3
Class (ESOL)
Soluble
Log S (Ali)
-1.45
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.57
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.73

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Acute Toxic Irritant
Signal
Danger
GHS Hazard Statements
H301 (33.3%): Toxic if swallowed [Danger Acute toxicity, oral] H302 (66.7%): Harmful if swallowed [Warning Acute toxicity, oral] H311 (33.3%): Toxic in contact with skin [Danger Acute toxicity, dermal] H312 (33.3%): Harmful in contact with skin [Warning Acute toxicity, dermal] H315 (66.7%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement Codes
P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501

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