6-(3,4-difluorophenyl)sulfanyl-2,2-dimethylhexanenitrile

C14H17F2NS — CID 106712606

IUPAC6-(3,4-difluorophenyl)sulfanyl-2,2-dimethylhexanenitrile
SMILESCC(C)(C#N)CCCCSc1ccc(F)c(F)c1
InChIInChI=1S/C14H17F2NS/c1-14(2,10-17)7-3-4-8-18-11-5-6-12(15)13(16)9-11/h5-6,9H,3-4,7-8H2,1-2H3
InChIKeyQBLSPYASWHQKIJ-UHFFFAOYSA-N
MW269.36 g/mol
LogP4.78
Rot. Bonds6

About 6-(3,4-difluorophenyl)sulfanyl-2,2-dimethylhexanenitrile

6-(3,4-difluorophenyl)sulfanyl-2,2-dimethylhexanenitrile (PubChem CID 106712606) has the molecular formula C14H17F2NS and a molecular weight of 269.36 g/mol. Its IUPAC name is 6-(3,4-difluorophenyl)sulfanyl-2,2-dimethylhexanenitrile.

Molecular Properties

Compound Name6-(3,4-difluorophenyl)sulfanyl-2,2-dimethylhexanenitrile
PubChem CID106712606
Molecular FormulaC14H17F2NS
Molecular Weight269.36 g/mol
Exact Mass269.10
IUPAC Name6-(3,4-difluorophenyl)sulfanyl-2,2-dimethylhexanenitrile
SMILESCC(C)(C#N)CCCCSc1ccc(F)c(F)c1
InChIInChI=1S/C14H17F2NS/c1-14(2,10-17)7-3-4-8-18-11-5-6-12(15)13(16)9-11/h5-6,9H,3-4,7-8H2,1-2H3
InChIKeyQBLSPYASWHQKIJ-UHFFFAOYSA-N
XLogP4.78
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.36
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(3,4-difluorophenyl)sulfanyl-2,2-dimethylbutanenitrile
CID 65176383
6-(3,4-dimethylphenyl)sulfanyl-2,2-dimethylhexanenitrile
CID 106712588
6-(4-hydroxyphenyl)sulfanyl-2,2-dimethylhexanenitrile
CID 106713676
5-(2,5-difluorophenyl)sulfanyl-2,2-dimethylpentanenitrile
CID 65257227
6-(4-methoxyphenyl)sulfanyl-2,2-dimethylhexanenitrile
CID 106712580
5-(4-amino-3-chlorophenyl)sulfanyl-2,2-dimethylpentanenitrile
CID 79149942
6-[4-(1-hydroxyethyl)phenyl]sulfanyl-2,2-dimethylhexanenitrile
CID 106714624
6-(3,4-difluoroanilino)-2,2-dimethylhexanenitrile
CID 106708998
6-(2,5-dichlorophenyl)sulfanyl-2,2-dimethylhexanenitrile
CID 106712573
5-(3,4-difluorophenyl)sulfanyl-2,2-dimethylpentanoic acid
CID 65260281
2-[4-(5-cyano-5-methylhexyl)sulfanylphenyl]acetic acid
CID 106708527
6-[4-[1-(ethylamino)ethyl]phenyl]sulfanyl-2,2-dimethylhexanenitrile
CID 106714604

Frequently Asked Questions

What is the IUPAC name of 6-(3,4-difluorophenyl)sulfanyl-2,2-dimethylhexanenitrile?
The IUPAC name of 6-(3,4-difluorophenyl)sulfanyl-2,2-dimethylhexanenitrile (CID 106712606) is 6-(3,4-difluorophenyl)sulfanyl-2,2-dimethylhexanenitrile.
What is the SMILES notation for 6-(3,4-difluorophenyl)sulfanyl-2,2-dimethylhexanenitrile?
The canonical SMILES for 6-(3,4-difluorophenyl)sulfanyl-2,2-dimethylhexanenitrile is CC(C)(C#N)CCCCSc1ccc(F)c(F)c1.
What is the InChIKey of 6-(3,4-difluorophenyl)sulfanyl-2,2-dimethylhexanenitrile?
The InChIKey is QBLSPYASWHQKIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2NS/c1-14(2,10-17)7-3-4-8-18-11-5-6-12(15)13(16)9-11/h5-6,9H,3-4,7-8H2,1-2H3.
What are the key properties of 6-(3,4-difluorophenyl)sulfanyl-2,2-dimethylhexanenitrile?
6-(3,4-difluorophenyl)sulfanyl-2,2-dimethylhexanenitrile has a molecular weight of 269.36 g/mol, XLogP of 4.78, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-difluorophenyl)sulfanyl-2,2-dimethylhexanenitrile is sourced from PubChem (CID 106712606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).