(4-chloro-6-sulfanyl-1-benzothiophen-2-yl)methanol

C9H7ClOS2 — CID 130792451

IUPAC(4-chloro-6-sulfanyl-1-benzothiophen-2-yl)methanol
SMILESOCc1cc2c(Cl)cc(S)cc2s1
InChIInChI=1S/C9H7ClOS2/c10-8-1-5(12)2-9-7(8)3-6(4-11)13-9/h1-3,11-12H,4H2
InChIKeyVWSHKQYNHJFPTA-UHFFFAOYSA-N
MW230.74 g/mol
LogP3.34
Rot. Bonds1

About (4-chloro-6-sulfanyl-1-benzothiophen-2-yl)methanol

(4-chloro-6-sulfanyl-1-benzothiophen-2-yl)methanol (PubChem CID 130792451) has the molecular formula C9H7ClOS2 and a molecular weight of 230.74 g/mol. Its IUPAC name is (4-chloro-6-sulfanyl-1-benzothiophen-2-yl)methanol.

Molecular Properties

Compound Name(4-chloro-6-sulfanyl-1-benzothiophen-2-yl)methanol
PubChem CID130792451
Molecular FormulaC9H7ClOS2
Molecular Weight230.74 g/mol
Exact Mass229.96
IUPAC Name(4-chloro-6-sulfanyl-1-benzothiophen-2-yl)methanol
SMILESOCc1cc2c(Cl)cc(S)cc2s1
InChIInChI=1S/C9H7ClOS2/c10-8-1-5(12)2-9-7(8)3-6(4-11)13-9/h1-3,11-12H,4H2
InChIKeyVWSHKQYNHJFPTA-UHFFFAOYSA-N
XLogP3.34
TPSA20.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.74
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(6-fluoro-4-sulfanyl-1-benzothiophen-2-yl)methanol
CID 130854599
(6-chloro-4-ethyl-1-benzothiophen-2-yl)methanol
CID 131080320
2-(hydroxymethyl)-4-sulfanyl-1-benzothiophene-6-carbonitrile
CID 131214285
5-chloro-2-(hydroxymethyl)-1-benzothiophene-4-carbaldehyde
CID 131030809
(4-iodo-5-sulfanyl-1-benzothiophen-2-yl)methanol
CID 131123417
2-(bromomethyl)-4-chloro-1-benzothiophen-6-amine
CID 130898343
(4-methylsulfanyl-5-sulfanyl-1-benzothiophen-2-yl)methanol
CID 130855375
(5-chloro-1-benzothiophen-2-yl)methanol
CID 23340421
[15-(hydroxymethyl)-5,9,14,18-tetrathiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]methanol
CID 69098040
(4-bromo-1-benzothiophen-2-yl)methanol
CID 13466536
(4,5-dimethyl-1-benzothiophen-2-yl)methanol
CID 131190841
(6-amino-4-methylsulfanyl-1-benzothiophen-2-yl)methanol
CID 130870472

Frequently Asked Questions

What is the IUPAC name of (4-chloro-6-sulfanyl-1-benzothiophen-2-yl)methanol?
The IUPAC name of (4-chloro-6-sulfanyl-1-benzothiophen-2-yl)methanol (CID 130792451) is (4-chloro-6-sulfanyl-1-benzothiophen-2-yl)methanol.
What is the SMILES notation for (4-chloro-6-sulfanyl-1-benzothiophen-2-yl)methanol?
The canonical SMILES for (4-chloro-6-sulfanyl-1-benzothiophen-2-yl)methanol is OCc1cc2c(Cl)cc(S)cc2s1.
What is the InChIKey of (4-chloro-6-sulfanyl-1-benzothiophen-2-yl)methanol?
The InChIKey is VWSHKQYNHJFPTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClOS2/c10-8-1-5(12)2-9-7(8)3-6(4-11)13-9/h1-3,11-12H,4H2.
What are the key properties of (4-chloro-6-sulfanyl-1-benzothiophen-2-yl)methanol?
(4-chloro-6-sulfanyl-1-benzothiophen-2-yl)methanol has a molecular weight of 230.74 g/mol, XLogP of 3.34, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-6-sulfanyl-1-benzothiophen-2-yl)methanol is sourced from PubChem (CID 130792451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).