7-(difluoromethyl)-4-methyl-1-benzothiophene-2-thiol

C10H8F2S2 — CID 131034069

IUPAC7-(difluoromethyl)-4-methyl-1-benzothiophene-2-thiol
SMILESCc1ccc(C(F)F)c2sc(S)cc12
InChIInChI=1S/C10H8F2S2/c1-5-2-3-6(10(11)12)9-7(5)4-8(13)14-9/h2-4,10,13H,1H3
InChIKeyLTOXYEYIKYORRO-UHFFFAOYSA-N
MW230.30 g/mol
LogP4.44
Rot. Bonds1

About 7-(difluoromethyl)-4-methyl-1-benzothiophene-2-thiol

7-(difluoromethyl)-4-methyl-1-benzothiophene-2-thiol (PubChem CID 131034069) has the molecular formula C10H8F2S2 and a molecular weight of 230.30 g/mol. Its IUPAC name is 7-(difluoromethyl)-4-methyl-1-benzothiophene-2-thiol.

Molecular Properties

Compound Name7-(difluoromethyl)-4-methyl-1-benzothiophene-2-thiol
PubChem CID131034069
Molecular FormulaC10H8F2S2
Molecular Weight230.30 g/mol
Exact Mass230.00
IUPAC Name7-(difluoromethyl)-4-methyl-1-benzothiophene-2-thiol
SMILESCc1ccc(C(F)F)c2sc(S)cc12
InChIInChI=1S/C10H8F2S2/c1-5-2-3-6(10(11)12)9-7(5)4-8(13)14-9/h2-4,10,13H,1H3
InChIKeyLTOXYEYIKYORRO-UHFFFAOYSA-N
XLogP4.44
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 54.44
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

5-(difluoromethyl)-2-methyl-1-benzothiophene-4-thiol
CID 130792314
7-(difluoromethyl)-1-benzothiophene-2,4-diamine
CID 130803243
1-(difluoromethyl)-4-methylnaphthalene
CID 53408199
4-(bromomethyl)-7-methyl-1-benzothiophene-2-thiol
CID 131075798
2-(difluoromethyl)-4-methyl-1-benzothiophen-7-ol
CID 130914398
3-(difluoromethyl)-2-methoxy-6-methylbenzoic acid
CID 84681562
6-(difluoromethyl)-2-fluoro-7-methyl-1-benzothiophene
CID 130805528
4-chloro-2-(difluoromethyl)-5-methyl-1-benzothiophene
CID 131075839
2-(5-methyl-2-sulfanyl-1-benzothiophen-4-yl)acetonitrile
CID 130827079
7-chloro-2-fluoro-4-methyl-1-benzothiophene
CID 131169637
4,7-dimethyl-1-benzothiophen-2-amine
CID 131095149
6-fluoro-7-methoxy-1-benzothiophene-2-thiol
CID 131124415

Frequently Asked Questions

What is the IUPAC name of 7-(difluoromethyl)-4-methyl-1-benzothiophene-2-thiol?
The IUPAC name of 7-(difluoromethyl)-4-methyl-1-benzothiophene-2-thiol (CID 131034069) is 7-(difluoromethyl)-4-methyl-1-benzothiophene-2-thiol.
What is the SMILES notation for 7-(difluoromethyl)-4-methyl-1-benzothiophene-2-thiol?
The canonical SMILES for 7-(difluoromethyl)-4-methyl-1-benzothiophene-2-thiol is Cc1ccc(C(F)F)c2sc(S)cc12.
What is the InChIKey of 7-(difluoromethyl)-4-methyl-1-benzothiophene-2-thiol?
The InChIKey is LTOXYEYIKYORRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F2S2/c1-5-2-3-6(10(11)12)9-7(5)4-8(13)14-9/h2-4,10,13H,1H3.
What are the key properties of 7-(difluoromethyl)-4-methyl-1-benzothiophene-2-thiol?
7-(difluoromethyl)-4-methyl-1-benzothiophene-2-thiol has a molecular weight of 230.30 g/mol, XLogP of 4.44, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(difluoromethyl)-4-methyl-1-benzothiophene-2-thiol is sourced from PubChem (CID 131034069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).