2,2-dimethyl-4-(3-methylphenyl)sulfanylbutanenitrile

C13H17NS — CID 65176604

IUPAC2,2-dimethyl-4-(3-methylphenyl)sulfanylbutanenitrile
SMILESCc1cccc(SCCC(C)(C)C#N)c1
InChIInChI=1S/C13H17NS/c1-11-5-4-6-12(9-11)15-8-7-13(2,3)10-14/h4-6,9H,7-8H2,1-3H3
InChIKeyGPAQMRKBPROXPG-UHFFFAOYSA-N
MW219.35 g/mol
LogP4.03
Rot. Bonds4

About 2,2-dimethyl-4-(3-methylphenyl)sulfanylbutanenitrile

2,2-dimethyl-4-(3-methylphenyl)sulfanylbutanenitrile (PubChem CID 65176604) has the molecular formula C13H17NS and a molecular weight of 219.35 g/mol. Its IUPAC name is 2,2-dimethyl-4-(3-methylphenyl)sulfanylbutanenitrile.

Molecular Properties

Compound Name2,2-dimethyl-4-(3-methylphenyl)sulfanylbutanenitrile
PubChem CID65176604
Molecular FormulaC13H17NS
Molecular Weight219.35 g/mol
Exact Mass219.11
IUPAC Name2,2-dimethyl-4-(3-methylphenyl)sulfanylbutanenitrile
SMILESCc1cccc(SCCC(C)(C)C#N)c1
InChIInChI=1S/C13H17NS/c1-11-5-4-6-12(9-11)15-8-7-13(2,3)10-14/h4-6,9H,7-8H2,1-3H3
InChIKeyGPAQMRKBPROXPG-UHFFFAOYSA-N
XLogP4.03
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.35
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-(3-methoxyphenyl)sulfanyl-2,2-dimethylbutanenitrile
CID 65176494
4-[3-[(tert-butylamino)methyl]phenyl]sulfanyl-2,2-dimethylbutanenitrile
CID 66349283
4-[3-(ethylaminomethyl)phenyl]sulfanyl-2,2-dimethylbutanenitrile
CID 66347460
4-[3-[1-(ethylamino)ethyl]phenyl]sulfanyl-2,2-dimethylbutanenitrile
CID 65251700
4-(3,4-difluorophenyl)sulfanyl-2,2-dimethylbutanenitrile
CID 65176383
2-ethyl-2-(methylamino)-5-(3-methylphenyl)sulfanylpentanenitrile
CID 106805278
1-methyl-3-(2-phenylsulfanylethylsulfanyl)benzene
CID 79327094
2,2-dimethyl-4-(3-methylphenoxy)butanenitrile
CID 65251929
2-ethyl-5-(3-methylphenyl)sulfanyl-2-(propan-2-ylamino)pentanenitrile
CID 106805276
2,2-dimethyl-5-(3-methylphenoxy)pentanenitrile
CID 65255390
6-(3,4-dimethylphenyl)sulfanyl-2,2-dimethylhexanenitrile
CID 106712588
2-amino-2-methyl-5-(3-methylphenyl)sulfanylpentan-1-ol
CID 64806442

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-(3-methylphenyl)sulfanylbutanenitrile?
The IUPAC name of 2,2-dimethyl-4-(3-methylphenyl)sulfanylbutanenitrile (CID 65176604) is 2,2-dimethyl-4-(3-methylphenyl)sulfanylbutanenitrile.
What is the SMILES notation for 2,2-dimethyl-4-(3-methylphenyl)sulfanylbutanenitrile?
The canonical SMILES for 2,2-dimethyl-4-(3-methylphenyl)sulfanylbutanenitrile is Cc1cccc(SCCC(C)(C)C#N)c1.
What is the InChIKey of 2,2-dimethyl-4-(3-methylphenyl)sulfanylbutanenitrile?
The InChIKey is GPAQMRKBPROXPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NS/c1-11-5-4-6-12(9-11)15-8-7-13(2,3)10-14/h4-6,9H,7-8H2,1-3H3.
What are the key properties of 2,2-dimethyl-4-(3-methylphenyl)sulfanylbutanenitrile?
2,2-dimethyl-4-(3-methylphenyl)sulfanylbutanenitrile has a molecular weight of 219.35 g/mol, XLogP of 4.03, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-(3-methylphenyl)sulfanylbutanenitrile is sourced from PubChem (CID 65176604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).