5-chloro-4-(difluoromethyl)-1-benzothiophene-7-thiol

C9H5ClF2S2 — CID 130956720

IUPAC5-chloro-4-(difluoromethyl)-1-benzothiophene-7-thiol
SMILESFC(F)c1c(Cl)cc(S)c2sccc12
InChIInChI=1S/C9H5ClF2S2/c10-5-3-6(13)8-4(1-2-14-8)7(5)9(11)12/h1-3,9,13H
InChIKeyBCOZMLOHXSAKMU-UHFFFAOYSA-N
MW250.72 g/mol
LogP4.78
Rot. Bonds1

About 5-chloro-4-(difluoromethyl)-1-benzothiophene-7-thiol

5-chloro-4-(difluoromethyl)-1-benzothiophene-7-thiol (PubChem CID 130956720) has the molecular formula C9H5ClF2S2 and a molecular weight of 250.72 g/mol. Its IUPAC name is 5-chloro-4-(difluoromethyl)-1-benzothiophene-7-thiol.

Molecular Properties

Compound Name5-chloro-4-(difluoromethyl)-1-benzothiophene-7-thiol
PubChem CID130956720
Molecular FormulaC9H5ClF2S2
Molecular Weight250.72 g/mol
Exact Mass249.95
IUPAC Name5-chloro-4-(difluoromethyl)-1-benzothiophene-7-thiol
SMILESFC(F)c1c(Cl)cc(S)c2sccc12
InChIInChI=1S/C9H5ClF2S2/c10-5-3-6(13)8-4(1-2-14-8)7(5)9(11)12/h1-3,9,13H
InChIKeyBCOZMLOHXSAKMU-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

7-chloro-4-(difluoromethyl)-5-methyl-1-benzothiophene
CID 131053830
4,7-dichloro-6-(difluoromethyl)-1-benzothiophene
CID 130785826
5-bromo-4-fluoro-1-benzothiophene-7-thiol
CID 131031238
4-chloro-5-nitro-1-benzothiophene-7-thiol
CID 130955754
2-(4-chloro-6-sulfanyl-1-benzothiophen-7-yl)acetonitrile
CID 130956721
4-bromo-5-methylsulfanyl-1-benzothiophene-7-thiol
CID 131033759
4-chloro-5-(difluoromethyl)-1-benzothiophen-7-amine
CID 130926303
4-bromo-6-(difluoromethyl)-1-benzothiophene-7-thiol
CID 130855113
6-amino-7-chloro-1-benzothiophene-4-thiol
CID 130803456
4,5-dichloro-7-fluoro-1-benzothiophene
CID 131053718
5-chloro-6-(difluoromethyl)-1-benzothiophene-3-thiol
CID 131146110
(4-methyl-7-sulfanyl-1-benzothiophen-5-yl)methanol
CID 130899140

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(difluoromethyl)-1-benzothiophene-7-thiol?
The IUPAC name of 5-chloro-4-(difluoromethyl)-1-benzothiophene-7-thiol (CID 130956720) is 5-chloro-4-(difluoromethyl)-1-benzothiophene-7-thiol.
What is the SMILES notation for 5-chloro-4-(difluoromethyl)-1-benzothiophene-7-thiol?
The canonical SMILES for 5-chloro-4-(difluoromethyl)-1-benzothiophene-7-thiol is FC(F)c1c(Cl)cc(S)c2sccc12.
What is the InChIKey of 5-chloro-4-(difluoromethyl)-1-benzothiophene-7-thiol?
The InChIKey is BCOZMLOHXSAKMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClF2S2/c10-5-3-6(13)8-4(1-2-14-8)7(5)9(11)12/h1-3,9,13H.
What are the key properties of 5-chloro-4-(difluoromethyl)-1-benzothiophene-7-thiol?
5-chloro-4-(difluoromethyl)-1-benzothiophene-7-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 5-chloro-4-(difluoromethyl)-1-benzothiophene-7-thiol is sourced from PubChem (CID 130956720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).