4-(4-Fluorophenyl)-2-methylsulfanylthiophene-3-carbonitrile

C12H8FNS2 — CID 22365122

IUPAC4-(4-fluorophenyl)-2-methylsulfanylthiophene-3-carbonitrile
SMILESCSC1=C(C(=CS1)C2=CC=C(C=C2)F)C#N
InChIInChI=1S/C12H8FNS2/c1-15-12-10(6-14)11(7-16-12)8-2-4-9(13)5-3-8/h2-5,7H,1H3
InChIKeyMMLCUNXLZFKZMZ-UHFFFAOYSA-N
MW249.30 g/mol
LogP3.90
Rot. Bonds2

About 4-(4-Fluorophenyl)-2-methylsulfanylthiophene-3-carbonitrile

4-(4-Fluorophenyl)-2-methylsulfanylthiophene-3-carbonitrile (PubChem CID 22365122) has the molecular formula C12H8FNS2 and a molecular weight of 249.30 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-2-methylsulfanylthiophene-3-carbonitrile.

Molecular Properties

Compound Name4-(4-Fluorophenyl)-2-methylsulfanylthiophene-3-carbonitrile
PubChem CID22365122
Molecular FormulaC12H8FNS2
Molecular Weight249.30 g/mol
Exact Mass249.01
IUPAC Name4-(4-fluorophenyl)-2-methylsulfanylthiophene-3-carbonitrile
SMILESCSC1=C(C(=CS1)C2=CC=C(C=C2)F)C#N
InChIInChI=1S/C12H8FNS2/c1-15-12-10(6-14)11(7-16-12)8-2-4-9(13)5-3-8/h2-5,7H,1H3
InChIKeyMMLCUNXLZFKZMZ-UHFFFAOYSA-N
XLogP3.90
TPSA77.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity280

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.30
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-Methyl-4-phenylthiophene
CID 11993868
3-Thiophenecarbonitrile, 4-(4-chlorophenyl)-2-(methylthio)-
CID 164008
4-(2,2'-Bithiophen-5-YL)benzonitrile
CID 23156964
(E)-3-phenyl-2-thiophen-2-ylprop-2-enenitrile
CID 819034
4-(3-Thienyl)benzonitrile
CID 4130333
4-Hexylthiophene-2-carbonitrile
CID 58420906
(E)-3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enenitrile
CID 24741938
2-Ethylsulfanyl-4-(4-fluorophenyl)thiophene-3-carbonitrile
CID 44392684
4-(4-Chlorophenyl)-2-(isopropylsulfanyl)-3-thiophenecarbonitrile
CID 619735
2-Methylsulfanyl-4-[3-(trifluoromethyl)phenyl]thiophene-3-carbonitrile
CID 2819804
4-[2-(4-Fluoro-phenyl)-thiophen-3-yl]-benzonitrile
CID 10446327
2-Phenyl-3-(2-thienyl)acrylonitrile
CID 805089

Frequently Asked Questions

What is the IUPAC name of 4-(4-Fluorophenyl)-2-methylsulfanylthiophene-3-carbonitrile?
The IUPAC name of 4-(4-Fluorophenyl)-2-methylsulfanylthiophene-3-carbonitrile (CID 22365122) is 4-(4-fluorophenyl)-2-methylsulfanylthiophene-3-carbonitrile.
What is the SMILES notation for 4-(4-Fluorophenyl)-2-methylsulfanylthiophene-3-carbonitrile?
The canonical SMILES for 4-(4-Fluorophenyl)-2-methylsulfanylthiophene-3-carbonitrile is CSC1=C(C(=CS1)C2=CC=C(C=C2)F)C#N.
What is the InChIKey of 4-(4-Fluorophenyl)-2-methylsulfanylthiophene-3-carbonitrile?
The InChIKey is MMLCUNXLZFKZMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8FNS2/c1-15-12-10(6-14)11(7-16-12)8-2-4-9(13)5-3-8/h2-5,7H,1H3.
What are the key properties of 4-(4-Fluorophenyl)-2-methylsulfanylthiophene-3-carbonitrile?
4-(4-Fluorophenyl)-2-methylsulfanylthiophene-3-carbonitrile has a molecular weight of 249.30 g/mol, XLogP of 3.90, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-Fluorophenyl)-2-methylsulfanylthiophene-3-carbonitrile is sourced from PubChem (CID 22365122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).