2-(chloromethyl)-3-sulfanyl-1-benzothiophen-4-ol

C9H7ClOS2 — CID 130956097

IUPAC2-(chloromethyl)-3-sulfanyl-1-benzothiophen-4-ol
SMILESOc1cccc2sc(CCl)c(S)c12
InChIInChI=1S/C9H7ClOS2/c10-4-7-9(12)8-5(11)2-1-3-6(8)13-7/h1-3,11-12H,4H2
InChIKeyYBICLVWYLQRNDU-UHFFFAOYSA-N
MW230.74 g/mol
LogP3.63
Rot. Bonds1

About 2-(chloromethyl)-3-sulfanyl-1-benzothiophen-4-ol

2-(chloromethyl)-3-sulfanyl-1-benzothiophen-4-ol (PubChem CID 130956097) has the molecular formula C9H7ClOS2 and a molecular weight of 230.74 g/mol. Its IUPAC name is 2-(chloromethyl)-3-sulfanyl-1-benzothiophen-4-ol.

Molecular Properties

Compound Name2-(chloromethyl)-3-sulfanyl-1-benzothiophen-4-ol
PubChem CID130956097
Molecular FormulaC9H7ClOS2
Molecular Weight230.74 g/mol
Exact Mass229.96
IUPAC Name2-(chloromethyl)-3-sulfanyl-1-benzothiophen-4-ol
SMILESOc1cccc2sc(CCl)c(S)c12
InChIInChI=1S/C9H7ClOS2/c10-4-7-9(12)8-5(11)2-1-3-6(8)13-7/h1-3,11-12H,4H2
InChIKeyYBICLVWYLQRNDU-UHFFFAOYSA-N
XLogP3.63
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 ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-amino-2-(chloromethyl)-1-benzothiophen-4-ol
CID 131215373
3-chloro-2-sulfanyl-1-benzothiophen-4-ol
CID 130885344
3-(chloromethyl)-2-fluoro-1-benzothiophen-4-ol
CID 130970873
3-bromo-2-ethyl-1-benzothiophen-4-ol
CID 22737147
4-bromo-3-chloro-2-(chloromethyl)-1-benzothiophene
CID 130820859
4-(hydroxymethyl)-3-sulfanyl-1-benzothiophen-2-ol
CID 130971294
2-(chloromethyl)-4-methyl-1-benzothiophene-3-carbonitrile
CID 130885331
2-(chloromethyl)-7-iodo-1-benzothiophene-3-thiol
CID 130988103
2-(chloromethyl)-5-fluoro-1-benzothiophene-3-thiol
CID 131076303
[2-bromo-4-(chloromethyl)-1-benzothiophen-3-yl]methanol
CID 131033753
2-(chloromethyl)-6-sulfanylphenol
CID 141345066
(4-bromo-3-chloro-1-benzothiophen-2-yl)methanol
CID 130821214

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-3-sulfanyl-1-benzothiophen-4-ol?
The IUPAC name of 2-(chloromethyl)-3-sulfanyl-1-benzothiophen-4-ol (CID 130956097) is 2-(chloromethyl)-3-sulfanyl-1-benzothiophen-4-ol.
What is the SMILES notation for 2-(chloromethyl)-3-sulfanyl-1-benzothiophen-4-ol?
The canonical SMILES for 2-(chloromethyl)-3-sulfanyl-1-benzothiophen-4-ol is Oc1cccc2sc(CCl)c(S)c12.
What is the InChIKey of 2-(chloromethyl)-3-sulfanyl-1-benzothiophen-4-ol?
The InChIKey is YBICLVWYLQRNDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClOS2/c10-4-7-9(12)8-5(11)2-1-3-6(8)13-7/h1-3,11-12H,4H2.
What are the key properties of 2-(chloromethyl)-3-sulfanyl-1-benzothiophen-4-ol?
2-(chloromethyl)-3-sulfanyl-1-benzothiophen-4-ol has a molecular weight of 230.74 g/mol, XLogP of 3.63, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-3-sulfanyl-1-benzothiophen-4-ol is sourced from PubChem (CID 130956097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).