2,2-dimethyl-5-(2-methylphenyl)sulfinylpentanenitrile

C14H19NOS — CID 65263243

IUPAC2,2-dimethyl-5-(2-methylphenyl)sulfinylpentanenitrile
SMILESCc1ccccc1S(=O)CCCC(C)(C)C#N
InChIInChI=1S/C14H19NOS/c1-12-7-4-5-8-13(12)17(16)10-6-9-14(2,3)11-15/h4-5,7-8H,6,9-10H2,1-3H3
InChIKeyCXCNXXRLMUEBHU-UHFFFAOYSA-N
MW249.38 g/mol
LogP3.43
Rot. Bonds5

About 2,2-dimethyl-5-(2-methylphenyl)sulfinylpentanenitrile

2,2-dimethyl-5-(2-methylphenyl)sulfinylpentanenitrile (PubChem CID 65263243) has the molecular formula C14H19NOS and a molecular weight of 249.38 g/mol. Its IUPAC name is 2,2-dimethyl-5-(2-methylphenyl)sulfinylpentanenitrile.

Molecular Properties

Compound Name2,2-dimethyl-5-(2-methylphenyl)sulfinylpentanenitrile
PubChem CID65263243
Molecular FormulaC14H19NOS
Molecular Weight249.38 g/mol
Exact Mass249.12
IUPAC Name2,2-dimethyl-5-(2-methylphenyl)sulfinylpentanenitrile
SMILESCc1ccccc1S(=O)CCCC(C)(C)C#N
InChIInChI=1S/C14H19NOS/c1-12-7-4-5-8-13(12)17(16)10-6-9-14(2,3)11-15/h4-5,7-8H,6,9-10H2,1-3H3
InChIKeyCXCNXXRLMUEBHU-UHFFFAOYSA-N
XLogP3.43
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2,2-dimethyl-5-thiophen-2-ylsulfinylpentanenitrile
CID 65262840
2,2-dimethyl-5-naphthalen-2-ylsulfinylpentanenitrile
CID 65263190
5-(2,4-difluorophenyl)sulfinyl-2,2-dimethylpentanenitrile
CID 65262989
5-(4-tert-butylphenyl)sulfinyl-2,2-dimethylpentanenitrile
CID 65262891
2,2-dimethyl-5-methylsulfinylpentanenitrile
CID 65263343
6-(4-amino-2-bromophenyl)sulfinyl-2,2-dimethylhexanenitrile
CID 106714904
1-methyl-2-[(2-methylphenyl)sulfinylmethylsulfinyl]benzene
CID 163864796
5-[(R)-3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl]-2,2-dimethylpentanenitrile
CID 96524192
2,2-dimethyl-6-[methyl-[(2-methylphenyl)methyl]amino]hexanenitrile
CID 106709869
4-bromo-2-(5-cyano-5-methylhexyl)sulfinylbenzoic acid
CID 106713654
2,2-dimethyl-6-(4-methylsulfonylphenyl)sulfinylhexanenitrile
CID 106714711
3-(2-methylphenyl)sulfinylpropanoic acid
CID 61303171

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-(2-methylphenyl)sulfinylpentanenitrile?
The IUPAC name of 2,2-dimethyl-5-(2-methylphenyl)sulfinylpentanenitrile (CID 65263243) is 2,2-dimethyl-5-(2-methylphenyl)sulfinylpentanenitrile.
What is the SMILES notation for 2,2-dimethyl-5-(2-methylphenyl)sulfinylpentanenitrile?
The canonical SMILES for 2,2-dimethyl-5-(2-methylphenyl)sulfinylpentanenitrile is Cc1ccccc1S(=O)CCCC(C)(C)C#N.
What is the InChIKey of 2,2-dimethyl-5-(2-methylphenyl)sulfinylpentanenitrile?
The InChIKey is CXCNXXRLMUEBHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NOS/c1-12-7-4-5-8-13(12)17(16)10-6-9-14(2,3)11-15/h4-5,7-8H,6,9-10H2,1-3H3.
What are the key properties of 2,2-dimethyl-5-(2-methylphenyl)sulfinylpentanenitrile?
2,2-dimethyl-5-(2-methylphenyl)sulfinylpentanenitrile has a molecular weight of 249.38 g/mol, XLogP of 3.43, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-(2-methylphenyl)sulfinylpentanenitrile is sourced from PubChem (CID 65263243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).