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

C9H5ClF2S2 — CID 131146110

IUPAC5-chloro-6-(difluoromethyl)-1-benzothiophene-3-thiol
SMILESFC(F)c1cc2scc(S)c2cc1Cl
InChIInChI=1S/C9H5ClF2S2/c10-6-1-5-7(13)3-14-8(5)2-4(6)9(11)12/h1-3,9,13H
InChIKeyWUXCNEKPEXBTDR-UHFFFAOYSA-N
MW250.72 g/mol
LogP4.78
Rot. Bonds1

About 5-chloro-6-(difluoromethyl)-1-benzothiophene-3-thiol

5-chloro-6-(difluoromethyl)-1-benzothiophene-3-thiol (PubChem CID 131146110) has the molecular formula C9H5ClF2S2 and a molecular weight of 250.72 g/mol. Its IUPAC name is 5-chloro-6-(difluoromethyl)-1-benzothiophene-3-thiol.

Molecular Properties

Compound Name5-chloro-6-(difluoromethyl)-1-benzothiophene-3-thiol
PubChem CID131146110
Molecular FormulaC9H5ClF2S2
Molecular Weight250.72 g/mol
Exact Mass249.95
IUPAC Name5-chloro-6-(difluoromethyl)-1-benzothiophene-3-thiol
SMILESFC(F)c1cc2scc(S)c2cc1Cl
InChIInChI=1S/C9H5ClF2S2/c10-6-1-5-7(13)3-14-8(5)2-4(6)9(11)12/h1-3,9,13H
InChIKeyWUXCNEKPEXBTDR-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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Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-(difluoromethyl)-1-benzothiophene-3-thiol?
The IUPAC name of 5-chloro-6-(difluoromethyl)-1-benzothiophene-3-thiol (CID 131146110) is 5-chloro-6-(difluoromethyl)-1-benzothiophene-3-thiol.
What is the SMILES notation for 5-chloro-6-(difluoromethyl)-1-benzothiophene-3-thiol?
The canonical SMILES for 5-chloro-6-(difluoromethyl)-1-benzothiophene-3-thiol is FC(F)c1cc2scc(S)c2cc1Cl.
What is the InChIKey of 5-chloro-6-(difluoromethyl)-1-benzothiophene-3-thiol?
The InChIKey is WUXCNEKPEXBTDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClF2S2/c10-6-1-5-7(13)3-14-8(5)2-4(6)9(11)12/h1-3,9,13H.
What are the key properties of 5-chloro-6-(difluoromethyl)-1-benzothiophene-3-thiol?
5-chloro-6-(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 5-chloro-6-(difluoromethyl)-1-benzothiophene-3-thiol is sourced from PubChem (CID 131146110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).