6-chloro-4-(difluoromethyl)-1-benzothiophene-3-thiol

C9H5ClF2S2 — CID 130885364

IUPAC6-chloro-4-(difluoromethyl)-1-benzothiophene-3-thiol
SMILESFC(F)c1cc(Cl)cc2scc(S)c12
InChIInChI=1S/C9H5ClF2S2/c10-4-1-5(9(11)12)8-6(13)3-14-7(8)2-4/h1-3,9,13H
InChIKeyQYQYWEWLQZSTLS-UHFFFAOYSA-N
MW250.72 g/mol
LogP4.78
Rot. Bonds1

About 6-chloro-4-(difluoromethyl)-1-benzothiophene-3-thiol

6-chloro-4-(difluoromethyl)-1-benzothiophene-3-thiol (PubChem CID 130885364) has the molecular formula C9H5ClF2S2 and a molecular weight of 250.72 g/mol. Its IUPAC name is 6-chloro-4-(difluoromethyl)-1-benzothiophene-3-thiol.

Molecular Properties

Compound Name6-chloro-4-(difluoromethyl)-1-benzothiophene-3-thiol
PubChem CID130885364
Molecular FormulaC9H5ClF2S2
Molecular Weight250.72 g/mol
Exact Mass249.95
IUPAC Name6-chloro-4-(difluoromethyl)-1-benzothiophene-3-thiol
SMILESFC(F)c1cc(Cl)cc2scc(S)c12
InChIInChI=1S/C9H5ClF2S2/c10-4-1-5(9(11)12)8-6(13)3-14-7(8)2-4/h1-3,9,13H
InChIKeyQYQYWEWLQZSTLS-UHFFFAOYSA-N
XLogP4.78
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.72
LogP ≤ 54.78
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

4-bromo-6-chloro-3-(difluoromethyl)-1-benzothiophene
CID 131119349
5-chloro-6-(difluoromethyl)-1-benzothiophene-3-thiol
CID 131146110
2,6-dichloro-4-(difluoromethyl)-1-benzothiophene
CID 131197710
6-bromo-3-chloro-4-(difluoromethyl)-1-benzothiophene
CID 130961129
6-(difluoromethyl)-3-fluoro-1-benzothiophene-5-thiol
CID 130839684
6-bromo-3-(difluoromethyl)-1-benzothiophen-4-amine
CID 130941806
5,7-dichloro-3-(difluoromethyl)-1-benzothiophene
CID 131198019
2-chloro-4-(difluoromethyl)-6-fluoro-1-benzothiophene
CID 130803877
3-(difluoromethyl)-4-fluoro-6-methyl-1-benzothiophene
CID 130805378
5-chloro-3-(difluoromethyl)-4-fluoro-1-benzothiophene
CID 131001333
3-amino-6-fluoro-1-benzothiophene-4-thiol
CID 130816478
3-chloro-5-(difluoromethyl)-1-benzothiophen-4-ol
CID 131031375

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-(difluoromethyl)-1-benzothiophene-3-thiol?
The IUPAC name of 6-chloro-4-(difluoromethyl)-1-benzothiophene-3-thiol (CID 130885364) is 6-chloro-4-(difluoromethyl)-1-benzothiophene-3-thiol.
What is the SMILES notation for 6-chloro-4-(difluoromethyl)-1-benzothiophene-3-thiol?
The canonical SMILES for 6-chloro-4-(difluoromethyl)-1-benzothiophene-3-thiol is FC(F)c1cc(Cl)cc2scc(S)c12.
What is the InChIKey of 6-chloro-4-(difluoromethyl)-1-benzothiophene-3-thiol?
The InChIKey is QYQYWEWLQZSTLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClF2S2/c10-4-1-5(9(11)12)8-6(13)3-14-7(8)2-4/h1-3,9,13H.
What are the key properties of 6-chloro-4-(difluoromethyl)-1-benzothiophene-3-thiol?
6-chloro-4-(difluoromethyl)-1-benzothiophene-3-thiol has a molecular weight of 250.72 g/mol, XLogP of 4.78, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-(difluoromethyl)-1-benzothiophene-3-thiol is sourced from PubChem (CID 130885364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).