4-(3,4-difluorophenyl)sulfanyl-2,2-dimethylbutanenitrile

C12H13F2NS — CID 65176383

IUPAC4-(3,4-difluorophenyl)sulfanyl-2,2-dimethylbutanenitrile
SMILESCC(C)(C#N)CCSc1ccc(F)c(F)c1
InChIInChI=1S/C12H13F2NS/c1-12(2,8-15)5-6-16-9-3-4-10(13)11(14)7-9/h3-4,7H,5-6H2,1-2H3
InChIKeyBCARHIACMCPVIO-UHFFFAOYSA-N
MW241.31 g/mol
LogP4.00
Rot. Bonds4

About 4-(3,4-difluorophenyl)sulfanyl-2,2-dimethylbutanenitrile

4-(3,4-difluorophenyl)sulfanyl-2,2-dimethylbutanenitrile (PubChem CID 65176383) has the molecular formula C12H13F2NS and a molecular weight of 241.31 g/mol. Its IUPAC name is 4-(3,4-difluorophenyl)sulfanyl-2,2-dimethylbutanenitrile.

Molecular Properties

Compound Name4-(3,4-difluorophenyl)sulfanyl-2,2-dimethylbutanenitrile
PubChem CID65176383
Molecular FormulaC12H13F2NS
Molecular Weight241.31 g/mol
Exact Mass241.07
IUPAC Name4-(3,4-difluorophenyl)sulfanyl-2,2-dimethylbutanenitrile
SMILESCC(C)(C#N)CCSc1ccc(F)c(F)c1
InChIInChI=1S/C12H13F2NS/c1-12(2,8-15)5-6-16-9-3-4-10(13)11(14)7-9/h3-4,7H,5-6H2,1-2H3
InChIKeyBCARHIACMCPVIO-UHFFFAOYSA-N
XLogP4.00
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.31
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4-(3,4-difluorophenyl)sulfanyl-2,2-dimethylbutanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-(3,4-difluorophenyl)sulfanyl-2,2-dimethylhexanenitrile
CID 106712606
2,2-dimethyl-4-(3-methylphenyl)sulfanylbutanenitrile
CID 65176604
2-amino-4-(3,4-difluorophenyl)sulfanyl-2-methylbutan-1-ol
CID 64821944
2-(3,4-difluorophenyl)sulfanylethanol
CID 43392369
4-(3-methoxyphenyl)sulfanyl-2,2-dimethylbutanenitrile
CID 65176494
5-(4-amino-3-chlorophenyl)sulfanyl-2,2-dimethylpentanenitrile
CID 79149942
5-(3,4-difluorophenyl)sulfanyl-2,2-dimethylpentanoic acid
CID 65260281
6-(3,4-dimethylphenyl)sulfanyl-2,2-dimethylhexanenitrile
CID 106712588
5-(2,5-difluorophenyl)sulfanyl-2,2-dimethylpentanenitrile
CID 65257227
4-(2-amino-4-chlorophenyl)sulfanyl-2,2-dimethylbutanenitrile
CID 65253182
4-[3-[(tert-butylamino)methyl]phenyl]sulfanyl-2,2-dimethylbutanenitrile
CID 66349283
4-[3-(ethylaminomethyl)phenyl]sulfanyl-2,2-dimethylbutanenitrile
CID 66347460

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-difluorophenyl)sulfanyl-2,2-dimethylbutanenitrile?
The IUPAC name of 4-(3,4-difluorophenyl)sulfanyl-2,2-dimethylbutanenitrile (CID 65176383) is 4-(3,4-difluorophenyl)sulfanyl-2,2-dimethylbutanenitrile.
What is the SMILES notation for 4-(3,4-difluorophenyl)sulfanyl-2,2-dimethylbutanenitrile?
The canonical SMILES for 4-(3,4-difluorophenyl)sulfanyl-2,2-dimethylbutanenitrile is CC(C)(C#N)CCSc1ccc(F)c(F)c1.
What is the InChIKey of 4-(3,4-difluorophenyl)sulfanyl-2,2-dimethylbutanenitrile?
The InChIKey is BCARHIACMCPVIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2NS/c1-12(2,8-15)5-6-16-9-3-4-10(13)11(14)7-9/h3-4,7H,5-6H2,1-2H3.
What are the key properties of 4-(3,4-difluorophenyl)sulfanyl-2,2-dimethylbutanenitrile?
4-(3,4-difluorophenyl)sulfanyl-2,2-dimethylbutanenitrile has a molecular weight of 241.31 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-difluorophenyl)sulfanyl-2,2-dimethylbutanenitrile is sourced from PubChem (CID 65176383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).