2-phenylsulfanyl-2-propylpentanenitrile

C14H19NS — CID 65142233

IUPAC2-phenylsulfanyl-2-propylpentanenitrile
SMILESCCCC(C#N)(CCC)Sc1ccccc1
InChIInChI=1S/C14H19NS/c1-3-10-14(12-15,11-4-2)16-13-8-6-5-7-9-13/h5-9H,3-4,10-11H2,1-2H3
InChIKeyYGASRWGODPTJEW-UHFFFAOYSA-N
MW233.38 g/mol
LogP4.64
Rot. Bonds6

About 2-phenylsulfanyl-2-propylpentanenitrile

2-phenylsulfanyl-2-propylpentanenitrile (PubChem CID 65142233) has the molecular formula C14H19NS and a molecular weight of 233.38 g/mol. Its IUPAC name is 2-phenylsulfanyl-2-propylpentanenitrile.

Molecular Properties

Compound Name2-phenylsulfanyl-2-propylpentanenitrile
PubChem CID65142233
Molecular FormulaC14H19NS
Molecular Weight233.38 g/mol
Exact Mass233.12
IUPAC Name2-phenylsulfanyl-2-propylpentanenitrile
SMILESCCCC(C#N)(CCC)Sc1ccccc1
InChIInChI=1S/C14H19NS/c1-3-10-14(12-15,11-4-2)16-13-8-6-5-7-9-13/h5-9H,3-4,10-11H2,1-2H3
InChIKeyYGASRWGODPTJEW-UHFFFAOYSA-N
XLogP4.64
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.38
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-phenylsulfanyl-2-propylpentanenitrile?
The IUPAC name of 2-phenylsulfanyl-2-propylpentanenitrile (CID 65142233) is 2-phenylsulfanyl-2-propylpentanenitrile.
What is the SMILES notation for 2-phenylsulfanyl-2-propylpentanenitrile?
The canonical SMILES for 2-phenylsulfanyl-2-propylpentanenitrile is CCCC(C#N)(CCC)Sc1ccccc1.
What is the InChIKey of 2-phenylsulfanyl-2-propylpentanenitrile?
The InChIKey is YGASRWGODPTJEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NS/c1-3-10-14(12-15,11-4-2)16-13-8-6-5-7-9-13/h5-9H,3-4,10-11H2,1-2H3.
What are the key properties of 2-phenylsulfanyl-2-propylpentanenitrile?
2-phenylsulfanyl-2-propylpentanenitrile has a molecular weight of 233.38 g/mol, XLogP of 4.64, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylsulfanyl-2-propylpentanenitrile is sourced from PubChem (CID 65142233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).