4-(2-phenylethylsulfanyl)undecanenitrile

C19H29NS — CID 122214311

IUPAC4-(2-phenylethylsulfanyl)undecanenitrile
SMILESCCCCCCCC(CCC#N)SCCc1ccccc1
InChIInChI=1S/C19H29NS/c1-2-3-4-5-9-13-19(14-10-16-20)21-17-15-18-11-7-6-8-12-18/h6-8,11-12,19H,2-5,9-10,13-15,17H2,1H3
InChIKeyJHJORQMAEZKQLZ-UHFFFAOYSA-N
MW303.51 g/mol
LogP6.00
Rot. Bonds12

About 4-(2-phenylethylsulfanyl)undecanenitrile

4-(2-phenylethylsulfanyl)undecanenitrile (PubChem CID 122214311) has the molecular formula C19H29NS and a molecular weight of 303.51 g/mol. Its IUPAC name is 4-(2-phenylethylsulfanyl)undecanenitrile.

Molecular Properties

Compound Name4-(2-phenylethylsulfanyl)undecanenitrile
PubChem CID122214311
Molecular FormulaC19H29NS
Molecular Weight303.51 g/mol
Exact Mass303.20
IUPAC Name4-(2-phenylethylsulfanyl)undecanenitrile
SMILESCCCCCCCC(CCC#N)SCCc1ccccc1
InChIInChI=1S/C19H29NS/c1-2-3-4-5-9-13-19(14-10-16-20)21-17-15-18-11-7-6-8-12-18/h6-8,11-12,19H,2-5,9-10,13-15,17H2,1H3
InChIKeyJHJORQMAEZKQLZ-UHFFFAOYSA-N
XLogP6.00
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.51
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(2-phenylethylsulfanyl)undecanenitrile with MolForge

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

Launch Full Analysis

Related Compounds

heptanenitrile;toluene
CID 174898319
4-phenylselanyldecanenitrile
CID 11781797
octacosylbenzene
CID 14228596
octylbenzene
CID 16607
pentadecane;pentadecylbenzene
CID 174970881
octaoctacontylbenzene
CID 165359374
pentanonacontylbenzene
CID 165359347
dodecylbenzene;phenol
CID 159734519
acetonitrile;N,N-dimethylmethanamine;dodecylbenzene
CID 67822661
3-ethylundecylbenzene
CID 101046196
1,1'-biphenyl;pentanenitrile
CID 161141924
dodecylbenzene;sulfane
CID 20560423

Frequently Asked Questions

What is the IUPAC name of 4-(2-phenylethylsulfanyl)undecanenitrile?
The IUPAC name of 4-(2-phenylethylsulfanyl)undecanenitrile (CID 122214311) is 4-(2-phenylethylsulfanyl)undecanenitrile.
What is the SMILES notation for 4-(2-phenylethylsulfanyl)undecanenitrile?
The canonical SMILES for 4-(2-phenylethylsulfanyl)undecanenitrile is CCCCCCCC(CCC#N)SCCc1ccccc1.
What is the InChIKey of 4-(2-phenylethylsulfanyl)undecanenitrile?
The InChIKey is JHJORQMAEZKQLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NS/c1-2-3-4-5-9-13-19(14-10-16-20)21-17-15-18-11-7-6-8-12-18/h6-8,11-12,19H,2-5,9-10,13-15,17H2,1H3.
What are the key properties of 4-(2-phenylethylsulfanyl)undecanenitrile?
4-(2-phenylethylsulfanyl)undecanenitrile has a molecular weight of 303.51 g/mol, XLogP of 6.00, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-phenylethylsulfanyl)undecanenitrile is sourced from PubChem (CID 122214311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).