2-methylsulfanyl-2-phenylacetonitrile

C9H9NS — CID 12630929

IUPAC2-methylsulfanyl-2-phenylacetonitrile
SMILESCSC(C#N)c1ccccc1
InChIInChI=1S/C9H9NS/c1-11-9(7-10)8-5-3-2-4-6-8/h2-6,9H,1H3
InChIKeyKXELYTJZZNCOPQ-UHFFFAOYSA-N
MW163.24 g/mol
LogP2.61
Rot. Bonds2

About 2-methylsulfanyl-2-phenylacetonitrile

2-methylsulfanyl-2-phenylacetonitrile (PubChem CID 12630929) has the molecular formula C9H9NS and a molecular weight of 163.24 g/mol. Its IUPAC name is 2-methylsulfanyl-2-phenylacetonitrile.

Molecular Properties

Compound Name2-methylsulfanyl-2-phenylacetonitrile
PubChem CID12630929
Molecular FormulaC9H9NS
Molecular Weight163.24 g/mol
Exact Mass163.05
IUPAC Name2-methylsulfanyl-2-phenylacetonitrile
SMILESCSC(C#N)c1ccccc1
InChIInChI=1S/C9H9NS/c1-11-9(7-10)8-5-3-2-4-6-8/h2-6,9H,1H3
InChIKeyKXELYTJZZNCOPQ-UHFFFAOYSA-N
XLogP2.61
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.24
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-2-phenylacetonitrile?
The IUPAC name of 2-methylsulfanyl-2-phenylacetonitrile (CID 12630929) is 2-methylsulfanyl-2-phenylacetonitrile.
What is the SMILES notation for 2-methylsulfanyl-2-phenylacetonitrile?
The canonical SMILES for 2-methylsulfanyl-2-phenylacetonitrile is CSC(C#N)c1ccccc1.
What is the InChIKey of 2-methylsulfanyl-2-phenylacetonitrile?
The InChIKey is KXELYTJZZNCOPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NS/c1-11-9(7-10)8-5-3-2-4-6-8/h2-6,9H,1H3.
What are the key properties of 2-methylsulfanyl-2-phenylacetonitrile?
2-methylsulfanyl-2-phenylacetonitrile has a molecular weight of 163.24 g/mol, XLogP of 2.61, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-2-phenylacetonitrile is sourced from PubChem (CID 12630929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).