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

C16H23NS — CID 106712588

IUPAC6-(3,4-dimethylphenyl)sulfanyl-2,2-dimethylhexanenitrile
SMILESCc1ccc(SCCCCC(C)(C)C#N)cc1C
InChIInChI=1S/C16H23NS/c1-13-7-8-15(11-14(13)2)18-10-6-5-9-16(3,4)12-17/h7-8,11H,5-6,9-10H2,1-4H3
InChIKeyXZVLNCNXZUWUSA-UHFFFAOYSA-N
MW261.43 g/mol
LogP5.12
Rot. Bonds6

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

6-(3,4-dimethylphenyl)sulfanyl-2,2-dimethylhexanenitrile (PubChem CID 106712588) has the molecular formula C16H23NS and a molecular weight of 261.43 g/mol. Its IUPAC name is 6-(3,4-dimethylphenyl)sulfanyl-2,2-dimethylhexanenitrile.

Molecular Properties

Compound Name6-(3,4-dimethylphenyl)sulfanyl-2,2-dimethylhexanenitrile
PubChem CID106712588
Molecular FormulaC16H23NS
Molecular Weight261.43 g/mol
Exact Mass261.16
IUPAC Name6-(3,4-dimethylphenyl)sulfanyl-2,2-dimethylhexanenitrile
SMILESCc1ccc(SCCCCC(C)(C)C#N)cc1C
InChIInChI=1S/C16H23NS/c1-13-7-8-15(11-14(13)2)18-10-6-5-9-16(3,4)12-17/h7-8,11H,5-6,9-10H2,1-4H3
InChIKeyXZVLNCNXZUWUSA-UHFFFAOYSA-N
XLogP5.12
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500261.43
LogP ≤ 55.12
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

6-(3,4-difluorophenyl)sulfanyl-2,2-dimethylhexanenitrile
CID 106712606
6-(4-hydroxyphenyl)sulfanyl-2,2-dimethylhexanenitrile
CID 106713676
5-(3,4-dimethylphenyl)sulfanylpentanenitrile
CID 60701002
6-(4-methoxyphenyl)sulfanyl-2,2-dimethylhexanenitrile
CID 106712580
6-[4-(1-hydroxyethyl)phenyl]sulfanyl-2,2-dimethylhexanenitrile
CID 106714624
5-(4-amino-3-chlorophenyl)sulfanyl-2,2-dimethylpentanenitrile
CID 79149942
2-[4-(5-cyano-5-methylhexyl)sulfanylphenyl]acetic acid
CID 106708527
6-[4-[1-(ethylamino)ethyl]phenyl]sulfanyl-2,2-dimethylhexanenitrile
CID 106714604
4-(3,4-difluorophenyl)sulfanyl-2,2-dimethylbutanenitrile
CID 65176383
2,2-dimethyl-4-(3-methylphenyl)sulfanylbutanenitrile
CID 65176604
2-(cyclopropylamino)-6-(3,4-dimethylphenyl)sulfanyl-2-methylhexan-1-ol
CID 64805569
4-[3-(3,4-dimethylphenyl)sulfanylpropoxy]benzonitrile
CID 43290018

Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dimethylphenyl)sulfanyl-2,2-dimethylhexanenitrile?
The IUPAC name of 6-(3,4-dimethylphenyl)sulfanyl-2,2-dimethylhexanenitrile (CID 106712588) is 6-(3,4-dimethylphenyl)sulfanyl-2,2-dimethylhexanenitrile.
What is the SMILES notation for 6-(3,4-dimethylphenyl)sulfanyl-2,2-dimethylhexanenitrile?
The canonical SMILES for 6-(3,4-dimethylphenyl)sulfanyl-2,2-dimethylhexanenitrile is Cc1ccc(SCCCCC(C)(C)C#N)cc1C.
What is the InChIKey of 6-(3,4-dimethylphenyl)sulfanyl-2,2-dimethylhexanenitrile?
The InChIKey is XZVLNCNXZUWUSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NS/c1-13-7-8-15(11-14(13)2)18-10-6-5-9-16(3,4)12-17/h7-8,11H,5-6,9-10H2,1-4H3.
What are the key properties of 6-(3,4-dimethylphenyl)sulfanyl-2,2-dimethylhexanenitrile?
6-(3,4-dimethylphenyl)sulfanyl-2,2-dimethylhexanenitrile has a molecular weight of 261.43 g/mol, XLogP of 5.12, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dimethylphenyl)sulfanyl-2,2-dimethylhexanenitrile is sourced from PubChem (CID 106712588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).