2-(2-methylphenyl)sulfanyl-2-propylpentanenitrile

C15H21NS — CID 66092993

IUPAC2-(2-methylphenyl)sulfanyl-2-propylpentanenitrile
SMILESCCCC(C#N)(CCC)Sc1ccccc1C
InChIInChI=1S/C15H21NS/c1-4-10-15(12-16,11-5-2)17-14-9-7-6-8-13(14)3/h6-9H,4-5,10-11H2,1-3H3
InChIKeyNZNZYNAZBXSVPY-UHFFFAOYSA-N
MW247.41 g/mol
LogP4.95
Rot. Bonds6

About 2-(2-methylphenyl)sulfanyl-2-propylpentanenitrile

2-(2-methylphenyl)sulfanyl-2-propylpentanenitrile (PubChem CID 66092993) has the molecular formula C15H21NS and a molecular weight of 247.41 g/mol. Its IUPAC name is 2-(2-methylphenyl)sulfanyl-2-propylpentanenitrile.

Molecular Properties

Compound Name2-(2-methylphenyl)sulfanyl-2-propylpentanenitrile
PubChem CID66092993
Molecular FormulaC15H21NS
Molecular Weight247.41 g/mol
Exact Mass247.14
IUPAC Name2-(2-methylphenyl)sulfanyl-2-propylpentanenitrile
SMILESCCCC(C#N)(CCC)Sc1ccccc1C
InChIInChI=1S/C15H21NS/c1-4-10-15(12-16,11-5-2)17-14-9-7-6-8-13(14)3/h6-9H,4-5,10-11H2,1-3H3
InChIKeyNZNZYNAZBXSVPY-UHFFFAOYSA-N
XLogP4.95
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.41
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylphenyl)sulfanyl-2-propylpentanenitrile?
The IUPAC name of 2-(2-methylphenyl)sulfanyl-2-propylpentanenitrile (CID 66092993) is 2-(2-methylphenyl)sulfanyl-2-propylpentanenitrile.
What is the SMILES notation for 2-(2-methylphenyl)sulfanyl-2-propylpentanenitrile?
The canonical SMILES for 2-(2-methylphenyl)sulfanyl-2-propylpentanenitrile is CCCC(C#N)(CCC)Sc1ccccc1C.
What is the InChIKey of 2-(2-methylphenyl)sulfanyl-2-propylpentanenitrile?
The InChIKey is NZNZYNAZBXSVPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NS/c1-4-10-15(12-16,11-5-2)17-14-9-7-6-8-13(14)3/h6-9H,4-5,10-11H2,1-3H3.
What are the key properties of 2-(2-methylphenyl)sulfanyl-2-propylpentanenitrile?
2-(2-methylphenyl)sulfanyl-2-propylpentanenitrile has a molecular weight of 247.41 g/mol, XLogP of 4.95, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylphenyl)sulfanyl-2-propylpentanenitrile is sourced from PubChem (CID 66092993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).