5-chloro-2-(3-sulfanylprop-1-enyl)benzonitrile

C10H8ClNS — CID 169455166

IUPAC5-chloro-2-(3-sulfanylprop-1-enyl)benzonitrile
SMILESN#Cc1cc(Cl)ccc1C=CCS
InChIInChI=1S/C10H8ClNS/c11-10-4-3-8(2-1-5-13)9(6-10)7-12/h1-4,6,13H,5H2
InChIKeyXRPVZPKWRXPWOW-UHFFFAOYSA-N
MW209.70 g/mol
LogP3.15
Rot. Bonds2

About 5-chloro-2-(3-sulfanylprop-1-enyl)benzonitrile

5-chloro-2-(3-sulfanylprop-1-enyl)benzonitrile (PubChem CID 169455166) has the molecular formula C10H8ClNS and a molecular weight of 209.70 g/mol. Its IUPAC name is 5-chloro-2-(3-sulfanylprop-1-enyl)benzonitrile.

Molecular Properties

Compound Name5-chloro-2-(3-sulfanylprop-1-enyl)benzonitrile
PubChem CID169455166
Molecular FormulaC10H8ClNS
Molecular Weight209.70 g/mol
Exact Mass209.01
IUPAC Name5-chloro-2-(3-sulfanylprop-1-enyl)benzonitrile
SMILESN#Cc1cc(Cl)ccc1C=CCS
InChIInChI=1S/C10H8ClNS/c11-10-4-3-8(2-1-5-13)9(6-10)7-12/h1-4,6,13H,5H2
InChIKeyXRPVZPKWRXPWOW-UHFFFAOYSA-N
XLogP3.15
TPSA23.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.70
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(3-sulfanylprop-1-enyl)benzonitrile?
The IUPAC name of 5-chloro-2-(3-sulfanylprop-1-enyl)benzonitrile (CID 169455166) is 5-chloro-2-(3-sulfanylprop-1-enyl)benzonitrile.
What is the SMILES notation for 5-chloro-2-(3-sulfanylprop-1-enyl)benzonitrile?
The canonical SMILES for 5-chloro-2-(3-sulfanylprop-1-enyl)benzonitrile is N#Cc1cc(Cl)ccc1C=CCS.
What is the InChIKey of 5-chloro-2-(3-sulfanylprop-1-enyl)benzonitrile?
The InChIKey is XRPVZPKWRXPWOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClNS/c11-10-4-3-8(2-1-5-13)9(6-10)7-12/h1-4,6,13H,5H2.
What are the key properties of 5-chloro-2-(3-sulfanylprop-1-enyl)benzonitrile?
5-chloro-2-(3-sulfanylprop-1-enyl)benzonitrile has a molecular weight of 209.70 g/mol, XLogP of 3.15, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(3-sulfanylprop-1-enyl)benzonitrile is sourced from PubChem (CID 169455166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).