3-chloro-2-sulfanyl-1-benzothiophen-4-ol

C8H5ClOS2 — CID 130885344

IUPAC3-chloro-2-sulfanyl-1-benzothiophen-4-ol
SMILESOc1cccc2sc(S)c(Cl)c12
InChIInChI=1S/C8H5ClOS2/c9-7-6-4(10)2-1-3-5(6)12-8(7)11/h1-3,10-11H
InChIKeyPMTPFMGBHJYKFO-UHFFFAOYSA-N
MW216.71 g/mol
LogP3.55
Rot. Bonds

About 3-chloro-2-sulfanyl-1-benzothiophen-4-ol

3-chloro-2-sulfanyl-1-benzothiophen-4-ol (PubChem CID 130885344) has the molecular formula C8H5ClOS2 and a molecular weight of 216.71 g/mol. Its IUPAC name is 3-chloro-2-sulfanyl-1-benzothiophen-4-ol.

Molecular Properties

Compound Name3-chloro-2-sulfanyl-1-benzothiophen-4-ol
PubChem CID130885344
Molecular FormulaC8H5ClOS2
Molecular Weight216.71 g/mol
Exact Mass215.95
IUPAC Name3-chloro-2-sulfanyl-1-benzothiophen-4-ol
SMILESOc1cccc2sc(S)c(Cl)c12
InChIInChI=1S/C8H5ClOS2/c9-7-6-4(10)2-1-3-5(6)12-8(7)11/h1-3,10-11H
InChIKeyPMTPFMGBHJYKFO-UHFFFAOYSA-N
XLogP3.55
TPSA20.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.71
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-4-methoxy-1-benzothiophene-2-thiol
CID 130969943
2-(chloromethyl)-3-sulfanyl-1-benzothiophen-4-ol
CID 130956097
4-amino-2-sulfanyl-1-benzothiophen-3-ol
CID 130955599
9-chlorodibenzothiophen-4-ol
CID 166591681
3-amino-2-(chloromethyl)-1-benzothiophen-4-ol
CID 131215373
3-(chloromethyl)-2-fluoro-1-benzothiophen-4-ol
CID 130970873
(4-amino-2-sulfanyl-1-benzothiophen-3-yl)methanol
CID 130820936
4-chloro-2-methyl-1-benzothiophen-3-ol
CID 130793528
3-bromo-2-chloro-1-benzothiophene-4-thiol
CID 131059981
1-chloro-2-hydroxythioxanthen-9-one
CID 54045357
3,4-dichloro-2-fluoro-1-benzothiophene
CID 130870260
2,4-difluoro-1-benzothiophene-3-thiol
CID 130971711

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-sulfanyl-1-benzothiophen-4-ol?
The IUPAC name of 3-chloro-2-sulfanyl-1-benzothiophen-4-ol (CID 130885344) is 3-chloro-2-sulfanyl-1-benzothiophen-4-ol.
What is the SMILES notation for 3-chloro-2-sulfanyl-1-benzothiophen-4-ol?
The canonical SMILES for 3-chloro-2-sulfanyl-1-benzothiophen-4-ol is Oc1cccc2sc(S)c(Cl)c12.
What is the InChIKey of 3-chloro-2-sulfanyl-1-benzothiophen-4-ol?
The InChIKey is PMTPFMGBHJYKFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClOS2/c9-7-6-4(10)2-1-3-5(6)12-8(7)11/h1-3,10-11H.
What are the key properties of 3-chloro-2-sulfanyl-1-benzothiophen-4-ol?
3-chloro-2-sulfanyl-1-benzothiophen-4-ol has a molecular weight of 216.71 g/mol, XLogP of 3.55, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-sulfanyl-1-benzothiophen-4-ol is sourced from PubChem (CID 130885344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).