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

C9H7ClOS2 — CID 130884454

IUPAC7-(chloromethyl)-3-sulfanyl-1-benzothiophen-4-ol
SMILESOc1ccc(CCl)c2scc(S)c12
InChIInChI=1S/C9H7ClOS2/c10-3-5-1-2-6(11)8-7(12)4-13-9(5)8/h1-2,4,11-12H,3H2
InChIKeyVIZSXRSJQJNNLE-UHFFFAOYSA-N
MW230.74 g/mol
LogP3.63
Rot. Bonds1

About 7-(chloromethyl)-3-sulfanyl-1-benzothiophen-4-ol

7-(chloromethyl)-3-sulfanyl-1-benzothiophen-4-ol (PubChem CID 130884454) has the molecular formula C9H7ClOS2 and a molecular weight of 230.74 g/mol. Its IUPAC name is 7-(chloromethyl)-3-sulfanyl-1-benzothiophen-4-ol.

Molecular Properties

Compound Name7-(chloromethyl)-3-sulfanyl-1-benzothiophen-4-ol
PubChem CID130884454
Molecular FormulaC9H7ClOS2
Molecular Weight230.74 g/mol
Exact Mass229.96
IUPAC Name7-(chloromethyl)-3-sulfanyl-1-benzothiophen-4-ol
SMILESOc1ccc(CCl)c2scc(S)c12
InChIInChI=1S/C9H7ClOS2/c10-3-5-1-2-6(11)8-7(12)4-13-9(5)8/h1-2,4,11-12H,3H2
InChIKeyVIZSXRSJQJNNLE-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

Benzo(b)thiophen-4-ol
CID 19217
Benzo(b)thiophene-6-ol
CID 88004
2-(3-Ethyl-4-hydroxyphenyl)-1-benzothiophen-6-ol
CID 10901682
2-(4-Hydroxy-3-methylphenyl)-1-benzothiophen-6-ol
CID 10956181
3-Methylbenzo[b]thiophen-6-ol
CID 23552984
Benzo[b]thiophene-4-ol, 7-ethyl-
CID 119090134
Benzo[b]thiophene-4-ol, 2,7-diethyl-
CID 130032256
7-Fluoro-1-benzothiophen-4-ol
CID 17953796
7-Fluoro-3-methyl-1-benzothiophen-4-ol
CID 17953816
4-Fluoro-1-benzothiophen-6-ol
CID 68660373
7-Fluoro-1-benzothiophen-6-ol
CID 132265183
3-(Fluoromethyl)-1-benzothiophen-4-ol
CID 84658437

Frequently Asked Questions

What is the IUPAC name of 7-(chloromethyl)-3-sulfanyl-1-benzothiophen-4-ol?
The IUPAC name of 7-(chloromethyl)-3-sulfanyl-1-benzothiophen-4-ol (CID 130884454) is 7-(chloromethyl)-3-sulfanyl-1-benzothiophen-4-ol.
What is the SMILES notation for 7-(chloromethyl)-3-sulfanyl-1-benzothiophen-4-ol?
The canonical SMILES for 7-(chloromethyl)-3-sulfanyl-1-benzothiophen-4-ol is Oc1ccc(CCl)c2scc(S)c12.
What is the InChIKey of 7-(chloromethyl)-3-sulfanyl-1-benzothiophen-4-ol?
The InChIKey is VIZSXRSJQJNNLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClOS2/c10-3-5-1-2-6(11)8-7(12)4-13-9(5)8/h1-2,4,11-12H,3H2.
What are the key properties of 7-(chloromethyl)-3-sulfanyl-1-benzothiophen-4-ol?
7-(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 7-(chloromethyl)-3-sulfanyl-1-benzothiophen-4-ol is sourced from PubChem (CID 130884454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).