(2-bromo-3-sulfanyl-1-benzothiophen-5-yl)methanol

C9H7BrOS2 — CID 130901154

IUPAC(2-bromo-3-sulfanyl-1-benzothiophen-5-yl)methanol
SMILESOCc1ccc2sc(Br)c(S)c2c1
InChIInChI=1S/C9H7BrOS2/c10-9-8(12)6-3-5(4-11)1-2-7(6)13-9/h1-3,11-12H,4H2
InChIKeyQRCTWDFRPURWEC-UHFFFAOYSA-N
MW275.19 g/mol
LogP3.44
Rot. Bonds1

About (2-bromo-3-sulfanyl-1-benzothiophen-5-yl)methanol

(2-bromo-3-sulfanyl-1-benzothiophen-5-yl)methanol (PubChem CID 130901154) has the molecular formula C9H7BrOS2 and a molecular weight of 275.19 g/mol. Its IUPAC name is (2-bromo-3-sulfanyl-1-benzothiophen-5-yl)methanol.

Molecular Properties

Compound Name(2-bromo-3-sulfanyl-1-benzothiophen-5-yl)methanol
PubChem CID130901154
Molecular FormulaC9H7BrOS2
Molecular Weight275.19 g/mol
Exact Mass273.91
IUPAC Name(2-bromo-3-sulfanyl-1-benzothiophen-5-yl)methanol
SMILESOCc1ccc2sc(Br)c(S)c2c1
InChIInChI=1S/C9H7BrOS2/c10-9-8(12)6-3-5(4-11)1-2-7(6)13-9/h1-3,11-12H,4H2
InChIKeyQRCTWDFRPURWEC-UHFFFAOYSA-N
XLogP3.44
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 ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2-bromo-3-sulfanyl-1-benzothiophen-5-yl)methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-bromo-3-(bromomethyl)-1-benzothiophen-6-yl]methanol
CID 130820854
3-amino-5-(hydroxymethyl)-1-benzothiophen-2-ol
CID 130840053
2-bromo-5-(chloromethyl)-3-fluoro-1-benzothiophene
CID 130865375
2-bromo-5-ethyl-1-benzothiophene-3-carbonitrile
CID 130884808
2-(2-bromo-3-hydroxy-1-benzothiophen-5-yl)acetonitrile
CID 130985297
(5-iodo-3-sulfanyl-1-benzothiophen-2-yl)methanol
CID 131219130
bis([1]benzothiolo[3,2-b][1]benzothiole-3,8-dicarbaldehyde);3,8-bis(bromomethyl)-[1]benzothiolo[3,2-b][1]benzothiole;3,8-dibromo-[1]benzothiolo[3,2-b][1]benzothiole;bis([3-(hydroxymethyl)-[1]benzothiolo[3,2-b][1]benzothiol-8-yl]methanol)
CID 159685842
5-bromo-2-ethoxy-1-benzothiophene-4-thiol
CID 130866367
[2-chloro-3-(2-methylphenyl)-1-benzothiophen-5-yl]methanol
CID 131986209
[4-(2,5-dibromothiophen-3-yl)phenyl]methanol
CID 46895705
2-bromo-6-ethoxy-1-benzothiophene-3-thiol
CID 131075867
3-[2-bromo-4-(hydroxymethyl)phenoxy]propan-1-ol
CID 63050271

Frequently Asked Questions

What is the IUPAC name of (2-bromo-3-sulfanyl-1-benzothiophen-5-yl)methanol?
The IUPAC name of (2-bromo-3-sulfanyl-1-benzothiophen-5-yl)methanol (CID 130901154) is (2-bromo-3-sulfanyl-1-benzothiophen-5-yl)methanol.
What is the SMILES notation for (2-bromo-3-sulfanyl-1-benzothiophen-5-yl)methanol?
The canonical SMILES for (2-bromo-3-sulfanyl-1-benzothiophen-5-yl)methanol is OCc1ccc2sc(Br)c(S)c2c1.
What is the InChIKey of (2-bromo-3-sulfanyl-1-benzothiophen-5-yl)methanol?
The InChIKey is QRCTWDFRPURWEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrOS2/c10-9-8(12)6-3-5(4-11)1-2-7(6)13-9/h1-3,11-12H,4H2.
What are the key properties of (2-bromo-3-sulfanyl-1-benzothiophen-5-yl)methanol?
(2-bromo-3-sulfanyl-1-benzothiophen-5-yl)methanol has a molecular weight of 275.19 g/mol, XLogP of 3.44, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-3-sulfanyl-1-benzothiophen-5-yl)methanol is sourced from PubChem (CID 130901154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).