6-(bromomethyl)-5-sulfanyl-1-benzothiophen-7-ol

C9H7BrOS2 — CID 131031347

IUPAC6-(bromomethyl)-5-sulfanyl-1-benzothiophen-7-ol
SMILESOc1c(CBr)c(S)cc2ccsc12
InChIInChI=1S/C9H7BrOS2/c10-4-6-7(12)3-5-1-2-13-9(5)8(6)11/h1-3,11-12H,4H2
InChIKeyPQTCSQILOXHOSB-UHFFFAOYSA-N
MW275.19 g/mol
LogP3.79
Rot. Bonds1

About 6-(bromomethyl)-5-sulfanyl-1-benzothiophen-7-ol

6-(bromomethyl)-5-sulfanyl-1-benzothiophen-7-ol (PubChem CID 131031347) has the molecular formula C9H7BrOS2 and a molecular weight of 275.19 g/mol. Its IUPAC name is 6-(bromomethyl)-5-sulfanyl-1-benzothiophen-7-ol.

Molecular Properties

Compound Name6-(bromomethyl)-5-sulfanyl-1-benzothiophen-7-ol
PubChem CID131031347
Molecular FormulaC9H7BrOS2
Molecular Weight275.19 g/mol
Exact Mass273.91
IUPAC Name6-(bromomethyl)-5-sulfanyl-1-benzothiophen-7-ol
SMILESOc1c(CBr)c(S)cc2ccsc12
InChIInChI=1S/C9H7BrOS2/c10-4-6-7(12)3-5-1-2-13-9(5)8(6)11/h1-3,11-12H,4H2
InChIKeyPQTCSQILOXHOSB-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

6-(bromomethyl)-5-fluoro-1-benzothiophen-7-ol
CID 130878622
6-ethyl-1-benzothiophene-5,7-diol
CID 131098438
5-fluoro-6-sulfanyl-1-benzothiophen-7-ol
CID 131196097
5-(hydroxymethyl)-6-sulfanyl-1-benzothiophen-7-ol
CID 131000512
4-(bromomethyl)-6-sulfanyl-1-benzothiophen-7-ol
CID 130792426
5-(bromomethyl)-7-methoxy-1-benzothiophen-6-ol
CID 130956494
6-bromo-5-(bromomethyl)-1-benzothiophene-7-thiol
CID 131146093
5-(bromomethyl)-7-iodo-1-benzothiophene-6-thiol
CID 130956690
6-(chloromethyl)-5-methoxy-1-benzothiophen-7-ol
CID 131195864
6,7-diamino-1-benzothiophene-5-thiol
CID 131169667
6-(bromomethyl)-7-chloro-5-fluoro-1-benzothiophene
CID 130805698
7-bromo-6-chloro-1-benzothiophene-5-thiol
CID 131030970

Frequently Asked Questions

What is the IUPAC name of 6-(bromomethyl)-5-sulfanyl-1-benzothiophen-7-ol?
The IUPAC name of 6-(bromomethyl)-5-sulfanyl-1-benzothiophen-7-ol (CID 131031347) is 6-(bromomethyl)-5-sulfanyl-1-benzothiophen-7-ol.
What is the SMILES notation for 6-(bromomethyl)-5-sulfanyl-1-benzothiophen-7-ol?
The canonical SMILES for 6-(bromomethyl)-5-sulfanyl-1-benzothiophen-7-ol is Oc1c(CBr)c(S)cc2ccsc12.
What is the InChIKey of 6-(bromomethyl)-5-sulfanyl-1-benzothiophen-7-ol?
The InChIKey is PQTCSQILOXHOSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrOS2/c10-4-6-7(12)3-5-1-2-13-9(5)8(6)11/h1-3,11-12H,4H2.
What are the key properties of 6-(bromomethyl)-5-sulfanyl-1-benzothiophen-7-ol?
6-(bromomethyl)-5-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 6-(bromomethyl)-5-sulfanyl-1-benzothiophen-7-ol is sourced from PubChem (CID 131031347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).