3-bromo-1-benzothiophene-2-thiol

C8H5BrS2 — CID 130235749

IUPAC3-bromo-1-benzothiophene-2-thiol
SMILESSc1sc2ccccc2c1Br
InChIInChI=1S/C8H5BrS2/c9-7-5-3-1-2-4-6(5)11-8(7)10/h1-4,10H
InChIKeyGKOCODKDEKQACR-UHFFFAOYSA-N
MW245.17 g/mol
LogP3.95
Rot. Bonds

About 3-bromo-1-benzothiophene-2-thiol

3-bromo-1-benzothiophene-2-thiol (PubChem CID 130235749) has the molecular formula C8H5BrS2 and a molecular weight of 245.17 g/mol. Its IUPAC name is 3-bromo-1-benzothiophene-2-thiol.

Molecular Properties

Compound Name3-bromo-1-benzothiophene-2-thiol
PubChem CID130235749
Molecular FormulaC8H5BrS2
Molecular Weight245.17 g/mol
Exact Mass243.90
IUPAC Name3-bromo-1-benzothiophene-2-thiol
SMILESSc1sc2ccccc2c1Br
InChIInChI=1S/C8H5BrS2/c9-7-5-3-1-2-4-6(5)11-8(7)10/h1-4,10H
InChIKeyGKOCODKDEKQACR-UHFFFAOYSA-N
XLogP3.95
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.17
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(2-sulfanyl-1-benzothiophen-3-yl)-1-benzothiophene-2-thiol
CID 101439784
3-bromo-2-[(E)-2-bromoethenyl]-1-benzothiophene
CID 13119341
3-bromo-2-(2-bromophenyl)-1-benzothiophene
CID 102054316
dibenzothiophene;methane
CID 162233710
bis(dibenzothiophene);ethane
CID 143921746
3-bromo-2-methylthiochromen-4-one
CID 119090270
2-bromodibenzothiophene;dibenzothiophene
CID 158379286
(1Z,10Z,19Z,28Z)-9,12,27,30-tetrathianonacyclo[27.7.0.02,10.03,8.011,19.013,18.020,28.021,26.031,36]hexatriaconta-1,3,5,7,10,13,15,17,19,21,23,25,28,31,33,35-hexadecaene
CID 15554848
dibenzothiophene;formaldehyde
CID 20556925
2-bromodibenzothiophen-3-ol
CID 135277310
1-(3-bromo-1-benzothiophen-2-yl)hexan-1-one
CID 134263925
9,11,20,22-tetrathiahexacyclo[10.10.0.02,10.03,8.013,21.014,19]docosa-1(12),2(10),3,5,7,13(21),14,16,18-nonaene
CID 102289463

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-benzothiophene-2-thiol?
The IUPAC name of 3-bromo-1-benzothiophene-2-thiol (CID 130235749) is 3-bromo-1-benzothiophene-2-thiol.
What is the SMILES notation for 3-bromo-1-benzothiophene-2-thiol?
The canonical SMILES for 3-bromo-1-benzothiophene-2-thiol is Sc1sc2ccccc2c1Br.
What is the InChIKey of 3-bromo-1-benzothiophene-2-thiol?
The InChIKey is GKOCODKDEKQACR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrS2/c9-7-5-3-1-2-4-6(5)11-8(7)10/h1-4,10H.
What are the key properties of 3-bromo-1-benzothiophene-2-thiol?
3-bromo-1-benzothiophene-2-thiol has a molecular weight of 245.17 g/mol, XLogP of 3.95, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-benzothiophene-2-thiol is sourced from PubChem (CID 130235749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).