4-(bromomethyl)-6-sulfanyl-1-benzothiophen-7-ol

C9H7BrOS2 — CID 130792426

IUPAC4-(bromomethyl)-6-sulfanyl-1-benzothiophen-7-ol
SMILESOc1c(S)cc(CBr)c2ccsc12
InChIInChI=1S/C9H7BrOS2/c10-4-5-3-7(12)8(11)9-6(5)1-2-13-9/h1-3,11-12H,4H2
InChIKeyMPSCOGCKGCLGBH-UHFFFAOYSA-N
MW275.19 g/mol
LogP3.79
Rot. Bonds1

About 4-(bromomethyl)-6-sulfanyl-1-benzothiophen-7-ol

4-(bromomethyl)-6-sulfanyl-1-benzothiophen-7-ol (PubChem CID 130792426) has the molecular formula C9H7BrOS2 and a molecular weight of 275.19 g/mol. Its IUPAC name is 4-(bromomethyl)-6-sulfanyl-1-benzothiophen-7-ol.

Molecular Properties

Compound Name4-(bromomethyl)-6-sulfanyl-1-benzothiophen-7-ol
PubChem CID130792426
Molecular FormulaC9H7BrOS2
Molecular Weight275.19 g/mol
Exact Mass273.91
IUPAC Name4-(bromomethyl)-6-sulfanyl-1-benzothiophen-7-ol
SMILESOc1c(S)cc(CBr)c2ccsc12
InChIInChI=1S/C9H7BrOS2/c10-4-5-3-7(12)8(11)9-6(5)1-2-13-9/h1-3,11-12H,4H2
InChIKeyMPSCOGCKGCLGBH-UHFFFAOYSA-N
XLogP3.79
TPSA20.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.19
LogP ≤ 53.79
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

4-(bromomethyl)-6-chloro-1-benzothiophen-7-ol
CID 130839795
6-(bromomethyl)-4-(hydroxymethyl)-1-benzothiophen-7-ol
CID 131053577
4-(bromomethyl)-6,7-diiodo-1-benzothiophene
CID 131169476
7-amino-5-sulfanyl-1-benzothiophen-4-ol
CID 130792503
6-(bromomethyl)-5-sulfanyl-1-benzothiophen-7-ol
CID 131031347
6-(bromomethyl)-4-fluoro-1-benzothiophene-7-thiol
CID 130805879
5-(bromomethyl)-7-methoxy-1-benzothiophen-6-ol
CID 130956494
7-bromo-4-(bromomethyl)-1-benzothiophene-6-carbonitrile
CID 130969703
4-(bromomethyl)-7-fluoro-6-methylsulfanyl-1-benzothiophene
CID 130884289
4-ethyl-6-methyl-1-benzothiophen-7-ol
CID 131219308
(4-methyl-7-sulfanyl-1-benzothiophen-5-yl)methanol
CID 130899140
2-bromo-3-(bromomethyl)thiophene
CID 2735537

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-6-sulfanyl-1-benzothiophen-7-ol?
The IUPAC name of 4-(bromomethyl)-6-sulfanyl-1-benzothiophen-7-ol (CID 130792426) is 4-(bromomethyl)-6-sulfanyl-1-benzothiophen-7-ol.
What is the SMILES notation for 4-(bromomethyl)-6-sulfanyl-1-benzothiophen-7-ol?
The canonical SMILES for 4-(bromomethyl)-6-sulfanyl-1-benzothiophen-7-ol is Oc1c(S)cc(CBr)c2ccsc12.
What is the InChIKey of 4-(bromomethyl)-6-sulfanyl-1-benzothiophen-7-ol?
The InChIKey is MPSCOGCKGCLGBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrOS2/c10-4-5-3-7(12)8(11)9-6(5)1-2-13-9/h1-3,11-12H,4H2.
What are the key properties of 4-(bromomethyl)-6-sulfanyl-1-benzothiophen-7-ol?
4-(bromomethyl)-6-sulfanyl-1-benzothiophen-7-ol has a molecular weight of 275.19 g/mol, XLogP of 3.79, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-6-sulfanyl-1-benzothiophen-7-ol is sourced from PubChem (CID 130792426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).