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CAS 16525-31-8 hexanethioamide(WXC09831) molecular structure lightbox
CAS RN: 16525-31-8

hexanethioamide(WXC09831)

  • Product code: SSC-072209
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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: 1g
  • Available purity: ≥95%
  • 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 16525-31-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

16525-31-8 / hexanethioamide

Standard CAS: 16525-31-8 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
16525-31-8
Multi CAS
No
Molecular Formula
C6H13NS
Molecular Weight
131.240000
Exact Mass
131.076871
SMILES
CCCCCC(=S)N
InChI
InChI=1S/C6H13NS/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H2,7,8)
InChIKey
SDELOLXCTBXEAW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
8
Fraction Csp3
0.83
Rotatable bonds
4
H-bond acceptors
1
H-bond donors
1
Molar refractivity
40.93
TPSA
26.02

LogP / Solubility

WLOGP
1.85
MLOGP
1.62
XLogP3
1.7
Consensus LogP
1.72
Log S (ESOL)
-1.56
Class (ESOL)
Soluble
Log S (Ali)
-1.97
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.53
Class (SILICOS-IT)
Moderately 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)
-2.21

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Irritant Health Hazard
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation] H351 (100%): Suspected of causing cancer [Warning Carcinogenicity]
Precautionary Statement Codes
P203, P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P318, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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