3-prop-2-enylsulfanylbenzonitrile

C10H9NS — CID 101210262

IUPAC3-prop-2-enylsulfanylbenzonitrile
SMILESC=CCSc1cccc(C#N)c1
InChIInChI=1S/C10H9NS/c1-2-6-12-10-5-3-4-9(7-10)8-11/h2-5,7H,1,6H2
InChIKeyXGDULVQOCQBCQA-UHFFFAOYSA-N
MW175.26 g/mol
LogP2.84
Rot. Bonds3

About 3-prop-2-enylsulfanylbenzonitrile

3-prop-2-enylsulfanylbenzonitrile (PubChem CID 101210262) has the molecular formula C10H9NS and a molecular weight of 175.26 g/mol. Its IUPAC name is 3-prop-2-enylsulfanylbenzonitrile.

Molecular Properties

Compound Name3-prop-2-enylsulfanylbenzonitrile
PubChem CID101210262
Molecular FormulaC10H9NS
Molecular Weight175.26 g/mol
Exact Mass175.05
IUPAC Name3-prop-2-enylsulfanylbenzonitrile
SMILESC=CCSc1cccc(C#N)c1
InChIInChI=1S/C10H9NS/c1-2-6-12-10-5-3-4-9(7-10)8-11/h2-5,7H,1,6H2
InChIKeyXGDULVQOCQBCQA-UHFFFAOYSA-N
XLogP2.84
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.26
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-prop-2-enylsulfanylbenzonitrile 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

cobalt;3-ethylsulfanylbenzonitrile
CID 58657501
3-(2-iodoethylsulfanyl)benzonitrile
CID 58656068
1-fluoro-3-prop-2-enylsulfanylbenzene
CID 91656198
3-[3-(cyanomethylsulfanyl)propylsulfanyl]benzonitrile
CID 71920035
3-[(1S)-1-aminobut-3-enyl]benzonitrile
CID 55292155
methyl 3-(3-cyanophenyl)sulfanylpropanoate
CID 102818427
3-cyano-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 8697306
3-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]sulfanylbenzonitrile
CID 97244805
4-cyano-N-[2-(3-cyanophenyl)sulfanylethyl]benzamide
CID 68830375
3-ethenoxybenzonitrile
CID 11788364
3-[2-(3-cyanophenyl)ethynyl]benzonitrile
CID 12022275
3-[[3-(1-hydroxyethyl)phenyl]sulfanylmethyl]benzonitrile
CID 64665540

Frequently Asked Questions

What is the IUPAC name of 3-prop-2-enylsulfanylbenzonitrile?
The IUPAC name of 3-prop-2-enylsulfanylbenzonitrile (CID 101210262) is 3-prop-2-enylsulfanylbenzonitrile.
What is the SMILES notation for 3-prop-2-enylsulfanylbenzonitrile?
The canonical SMILES for 3-prop-2-enylsulfanylbenzonitrile is C=CCSc1cccc(C#N)c1.
What is the InChIKey of 3-prop-2-enylsulfanylbenzonitrile?
The InChIKey is XGDULVQOCQBCQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NS/c1-2-6-12-10-5-3-4-9(7-10)8-11/h2-5,7H,1,6H2.
What are the key properties of 3-prop-2-enylsulfanylbenzonitrile?
3-prop-2-enylsulfanylbenzonitrile has a molecular weight of 175.26 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-prop-2-enylsulfanylbenzonitrile is sourced from PubChem (CID 101210262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).