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CAS 175202-50-3 6,6-DIMETHYL-3-(METHYLTHIO)-4-OXO-4,5,6,7-TETRAHYDROBENZO[C]THIOPHENE-1-CARBONITRILE molecular structure lightbox
CAS RN: 175202-50-3

6,6-DIMETHYL-3-(METHYLTHIO)-4-OXO-4,5,6,7-TETRAHYDROBENZO[C]THIOPHENE-1-CARBONITRILE

  • Product code: SSC-076833
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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 175202-50-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

175202-50-3 / 6,6-dimethyl-3-methylsulfanyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carbonitrile

Standard CAS: 175202-50-3 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
175202-50-3
Multi CAS
No
Molecular Formula
C12H13NOS2
Molecular Weight
251.400000
Exact Mass
251.043856
SMILES
CC1(CC2=C(SC(=C2C(=O)C1)SC)C#N)C
InChI
InChI=1S/C12H13NOS2/c1-12(2)4-7-9(6-13)16-11(15-3)10(7)8(14)5-12/h4-5H2,1-3H3
InChIKey
REHLIMHCZVPSPB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
5
Fraction Csp3
0.5
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
67.25
TPSA
40.86

LogP / Solubility

WLOGP
3.5
MLOGP
3.08
XLogP3
3.4
Consensus LogP
3.33
Log S (ESOL)
-3.77
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.15
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.32
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.77

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Acute Toxic
Signal
Danger
GHS Hazard Statements
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral] H311 (100%): Toxic in contact with skin [Danger Acute toxicity, dermal] H331 (100%): Toxic if inhaled [Danger Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P262, P264, P270, P271, P280, P301+P316, P302+P352, P304+P340, P316, P321, P330, P361+P364, P403+P233, P405, and P501

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