2-(4-methylphenyl)-2-sulfanylacetonitrile

C9H9NS — CID 23207846

IUPAC2-(4-methylphenyl)-2-sulfanylacetonitrile
SMILESCc1ccc(C(S)C#N)cc1
InChIInChI=1S/C9H9NS/c1-7-2-4-8(5-3-7)9(11)6-10/h2-5,9,11H,1H3
InChIKeyFQQSRELBEQHDMQ-UHFFFAOYSA-N
MW163.24 g/mol
LogP2.49
Rot. Bonds1

About 2-(4-methylphenyl)-2-sulfanylacetonitrile

2-(4-methylphenyl)-2-sulfanylacetonitrile (PubChem CID 23207846) has the molecular formula C9H9NS and a molecular weight of 163.24 g/mol. Its IUPAC name is 2-(4-methylphenyl)-2-sulfanylacetonitrile.

Molecular Properties

Compound Name2-(4-methylphenyl)-2-sulfanylacetonitrile
PubChem CID23207846
Molecular FormulaC9H9NS
Molecular Weight163.24 g/mol
Exact Mass163.05
IUPAC Name2-(4-methylphenyl)-2-sulfanylacetonitrile
SMILESCc1ccc(C(S)C#N)cc1
InChIInChI=1S/C9H9NS/c1-7-2-4-8(5-3-7)9(11)6-10/h2-5,9,11H,1H3
InChIKeyFQQSRELBEQHDMQ-UHFFFAOYSA-N
XLogP2.49
TPSA23.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.24
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-(4-methylphenyl)ethane-1,1,2-tricarbonitrile
CID 124673889
(2S)-3-methyl-2-(4-methylphenyl)butanenitrile
CID 40768189
2,3-dihydroxy-3-(4-methylphenyl)propanenitrile
CID 171869656
2-(4-methylphenyl)pentanenitrile
CID 82074843
2-(benzenesulfonyl)-2-(4-methylphenyl)acetonitrile
CID 10400985
4-[(1R)-1-(4-methylphenyl)ethyl]benzonitrile
CID 143144069
2-cyano-N-methyl-2-(4-methylphenyl)acetamide
CID 130010975
(2R)-4-methyl-2-(4-methylphenyl)-3-oxopentanenitrile
CID 94254668
2-(4-methylphenyl)-3-phenylbutanenitrile
CID 82140186
(2R)-4,4,4-trifluoro-2-(4-methylphenyl)butanenitrile
CID 125492404
2-(3,5-dichlorophenyl)-2-(4-methylphenyl)acetonitrile
CID 175435840
2-[hydroxy-(4-methylphenyl)methyl]butanenitrile
CID 79136788

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)-2-sulfanylacetonitrile?
The IUPAC name of 2-(4-methylphenyl)-2-sulfanylacetonitrile (CID 23207846) is 2-(4-methylphenyl)-2-sulfanylacetonitrile.
What is the SMILES notation for 2-(4-methylphenyl)-2-sulfanylacetonitrile?
The canonical SMILES for 2-(4-methylphenyl)-2-sulfanylacetonitrile is Cc1ccc(C(S)C#N)cc1.
What is the InChIKey of 2-(4-methylphenyl)-2-sulfanylacetonitrile?
The InChIKey is FQQSRELBEQHDMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NS/c1-7-2-4-8(5-3-7)9(11)6-10/h2-5,9,11H,1H3.
What are the key properties of 2-(4-methylphenyl)-2-sulfanylacetonitrile?
2-(4-methylphenyl)-2-sulfanylacetonitrile has a molecular weight of 163.24 g/mol, XLogP of 2.49, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-2-sulfanylacetonitrile is sourced from PubChem (CID 23207846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).