3-phenylsulfanylbutanenitrile

C10H11NS — CID 10535302

IUPAC3-phenylsulfanylbutanenitrile
SMILESCC(CC#N)Sc1ccccc1
InChIInChI=1S/C10H11NS/c1-9(7-8-11)12-10-5-3-2-4-6-10/h2-6,9H,7H2,1H3
InChIKeyHKTRZRLEYNVVRV-UHFFFAOYSA-N
MW177.27 g/mol
LogP3.08
Rot. Bonds3

About 3-phenylsulfanylbutanenitrile

3-phenylsulfanylbutanenitrile (PubChem CID 10535302) has the molecular formula C10H11NS and a molecular weight of 177.27 g/mol. Its IUPAC name is 3-phenylsulfanylbutanenitrile.

Molecular Properties

Compound Name3-phenylsulfanylbutanenitrile
PubChem CID10535302
Molecular FormulaC10H11NS
Molecular Weight177.27 g/mol
Exact Mass177.06
IUPAC Name3-phenylsulfanylbutanenitrile
SMILESCC(CC#N)Sc1ccccc1
InChIInChI=1S/C10H11NS/c1-9(7-8-11)12-10-5-3-2-4-6-10/h2-6,9H,7H2,1H3
InChIKeyHKTRZRLEYNVVRV-UHFFFAOYSA-N
XLogP3.08
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.27
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-phenylsulfanylbutanenitrile?
The IUPAC name of 3-phenylsulfanylbutanenitrile (CID 10535302) is 3-phenylsulfanylbutanenitrile.
What is the SMILES notation for 3-phenylsulfanylbutanenitrile?
The canonical SMILES for 3-phenylsulfanylbutanenitrile is CC(CC#N)Sc1ccccc1.
What is the InChIKey of 3-phenylsulfanylbutanenitrile?
The InChIKey is HKTRZRLEYNVVRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NS/c1-9(7-8-11)12-10-5-3-2-4-6-10/h2-6,9H,7H2,1H3.
What are the key properties of 3-phenylsulfanylbutanenitrile?
3-phenylsulfanylbutanenitrile has a molecular weight of 177.27 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylsulfanylbutanenitrile is sourced from PubChem (CID 10535302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).