2-[4-[(4R)-4-hydroxyheptyl]sulfanylphenyl]propanenitrile

C16H23NOS — CID 70386965

IUPAC2-[4-[(4R)-4-hydroxyheptyl]sulfanylphenyl]propanenitrile
SMILESCCC[C@@H](O)CCCSc1ccc(C(C)C#N)cc1
InChIInChI=1S/C16H23NOS/c1-3-5-15(18)6-4-11-19-16-9-7-14(8-10-16)13(2)12-17/h7-10,13,15,18H,3-6,11H2,1-2H3/t13?,15-/m1/s1
InChIKeyOVDJGMURLVYPMQ-AWKYBWMHSA-N
MW277.43 g/mol
LogP4.35
Rot. Bonds8

About 2-[4-[(4R)-4-hydroxyheptyl]sulfanylphenyl]propanenitrile

2-[4-[(4R)-4-hydroxyheptyl]sulfanylphenyl]propanenitrile (PubChem CID 70386965) has the molecular formula C16H23NOS and a molecular weight of 277.43 g/mol. Its IUPAC name is 2-[4-[(4R)-4-hydroxyheptyl]sulfanylphenyl]propanenitrile.

Molecular Properties

Compound Name2-[4-[(4R)-4-hydroxyheptyl]sulfanylphenyl]propanenitrile
PubChem CID70386965
Molecular FormulaC16H23NOS
Molecular Weight277.43 g/mol
Exact Mass277.15
IUPAC Name2-[4-[(4R)-4-hydroxyheptyl]sulfanylphenyl]propanenitrile
SMILESCCC[C@@H](O)CCCSc1ccc(C(C)C#N)cc1
InChIInChI=1S/C16H23NOS/c1-3-5-15(18)6-4-11-19-16-9-7-14(8-10-16)13(2)12-17/h7-10,13,15,18H,3-6,11H2,1-2H3/t13?,15-/m1/s1
InChIKeyOVDJGMURLVYPMQ-AWKYBWMHSA-N
XLogP4.35
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.43
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[4-[(4R)-4-hydroxyheptyl]sulfanylphenyl]propanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4R)-4-hydroxyheptyl]sulfanylphenyl]propanenitrile?
The IUPAC name of 2-[4-[(4R)-4-hydroxyheptyl]sulfanylphenyl]propanenitrile (CID 70386965) is 2-[4-[(4R)-4-hydroxyheptyl]sulfanylphenyl]propanenitrile.
What is the SMILES notation for 2-[4-[(4R)-4-hydroxyheptyl]sulfanylphenyl]propanenitrile?
The canonical SMILES for 2-[4-[(4R)-4-hydroxyheptyl]sulfanylphenyl]propanenitrile is CCC[C@@H](O)CCCSc1ccc(C(C)C#N)cc1.
What is the InChIKey of 2-[4-[(4R)-4-hydroxyheptyl]sulfanylphenyl]propanenitrile?
The InChIKey is OVDJGMURLVYPMQ-AWKYBWMHSA-N. The full InChI is InChI=1S/C16H23NOS/c1-3-5-15(18)6-4-11-19-16-9-7-14(8-10-16)13(2)12-17/h7-10,13,15,18H,3-6,11H2,1-2H3/t13?,15-/m1/s1.
What are the key properties of 2-[4-[(4R)-4-hydroxyheptyl]sulfanylphenyl]propanenitrile?
2-[4-[(4R)-4-hydroxyheptyl]sulfanylphenyl]propanenitrile has a molecular weight of 277.43 g/mol, XLogP of 4.35, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4R)-4-hydroxyheptyl]sulfanylphenyl]propanenitrile is sourced from PubChem (CID 70386965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).