6-amino-3-(difluoromethyl)-1-benzothiophene-7-thiol

C9H7F2NS2 — CID 130854955

IUPAC6-amino-3-(difluoromethyl)-1-benzothiophene-7-thiol
SMILESNc1ccc2c(C(F)F)csc2c1S
InChIInChI=1S/C9H7F2NS2/c10-9(11)5-3-14-8-4(5)1-2-6(12)7(8)13/h1-3,9,13H,12H2
InChIKeyMVEOMNFNTFPMBA-UHFFFAOYSA-N
MW231.29 g/mol
LogP3.71
Rot. Bonds1

About 6-amino-3-(difluoromethyl)-1-benzothiophene-7-thiol

6-amino-3-(difluoromethyl)-1-benzothiophene-7-thiol (PubChem CID 130854955) has the molecular formula C9H7F2NS2 and a molecular weight of 231.29 g/mol. Its IUPAC name is 6-amino-3-(difluoromethyl)-1-benzothiophene-7-thiol.

Molecular Properties

Compound Name6-amino-3-(difluoromethyl)-1-benzothiophene-7-thiol
PubChem CID130854955
Molecular FormulaC9H7F2NS2
Molecular Weight231.29 g/mol
Exact Mass231.00
IUPAC Name6-amino-3-(difluoromethyl)-1-benzothiophene-7-thiol
SMILESNc1ccc2c(C(F)F)csc2c1S
InChIInChI=1S/C9H7F2NS2/c10-9(11)5-3-14-8-4(5)1-2-6(12)7(8)13/h1-3,9,13H,12H2
InChIKeyMVEOMNFNTFPMBA-UHFFFAOYSA-N
XLogP3.71
TPSA26.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(difluoromethyl)-7-methyl-1-benzothiophen-4-amine
CID 130805230
4-(difluoromethyl)-1-benzothiophene-6,7-diamine
CID 130884046
3-(difluoromethyl)-4-iodo-1-benzothiophene-7-thiol
CID 130870675
3-(difluoromethyl)-5-fluoro-1-benzothiophene-7-thiol
CID 130803205
3-amino-6-methyl-1-benzothiophene-7-thiol
CID 130951763
4-bromo-6-(difluoromethyl)-1-benzothiophene-7-thiol
CID 130855113
7-(difluoromethyl)-1-benzothiophene-2,4-diamine
CID 130803243
5,7-dichloro-3-(difluoromethyl)-1-benzothiophene
CID 131198019
3-bromo-7-(difluoromethyl)-1-benzothiophen-5-amine
CID 131191017
6-bromo-3-(difluoromethyl)-1-benzothiophen-4-amine
CID 130941806
7-(difluoromethyl)-3-methyl-1-benzothiophen-5-amine
CID 131076036
6-(difluoromethyl)-3-iodo-1-benzothiophen-5-amine
CID 130839743

Frequently Asked Questions

What is the IUPAC name of 6-amino-3-(difluoromethyl)-1-benzothiophene-7-thiol?
The IUPAC name of 6-amino-3-(difluoromethyl)-1-benzothiophene-7-thiol (CID 130854955) is 6-amino-3-(difluoromethyl)-1-benzothiophene-7-thiol.
What is the SMILES notation for 6-amino-3-(difluoromethyl)-1-benzothiophene-7-thiol?
The canonical SMILES for 6-amino-3-(difluoromethyl)-1-benzothiophene-7-thiol is Nc1ccc2c(C(F)F)csc2c1S.
What is the InChIKey of 6-amino-3-(difluoromethyl)-1-benzothiophene-7-thiol?
The InChIKey is MVEOMNFNTFPMBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F2NS2/c10-9(11)5-3-14-8-4(5)1-2-6(12)7(8)13/h1-3,9,13H,12H2.
What are the key properties of 6-amino-3-(difluoromethyl)-1-benzothiophene-7-thiol?
6-amino-3-(difluoromethyl)-1-benzothiophene-7-thiol has a molecular weight of 231.29 g/mol, XLogP of 3.71, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-3-(difluoromethyl)-1-benzothiophene-7-thiol is sourced from PubChem (CID 130854955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).