4-chloro-2-(4-sulfanylbut-1-enyl)benzonitrile

C11H10ClNS — CID 170478332

IUPAC4-chloro-2-(4-sulfanylbut-1-enyl)benzonitrile
SMILESN#Cc1ccc(Cl)cc1C=CCCS
InChIInChI=1S/C11H10ClNS/c12-11-5-4-10(8-13)9(7-11)3-1-2-6-14/h1,3-5,7,14H,2,6H2
InChIKeyYLGPLCFNXNCJFI-UHFFFAOYSA-N
MW223.73 g/mol
LogP3.54
Rot. Bonds3

About 4-chloro-2-(4-sulfanylbut-1-enyl)benzonitrile

4-chloro-2-(4-sulfanylbut-1-enyl)benzonitrile (PubChem CID 170478332) has the molecular formula C11H10ClNS and a molecular weight of 223.73 g/mol. Its IUPAC name is 4-chloro-2-(4-sulfanylbut-1-enyl)benzonitrile.

Molecular Properties

Compound Name4-chloro-2-(4-sulfanylbut-1-enyl)benzonitrile
PubChem CID170478332
Molecular FormulaC11H10ClNS
Molecular Weight223.73 g/mol
Exact Mass223.02
IUPAC Name4-chloro-2-(4-sulfanylbut-1-enyl)benzonitrile
SMILESN#Cc1ccc(Cl)cc1C=CCCS
InChIInChI=1S/C11H10ClNS/c12-11-5-4-10(8-13)9(7-11)3-1-2-6-14/h1,3-5,7,14H,2,6H2
InChIKeyYLGPLCFNXNCJFI-UHFFFAOYSA-N
XLogP3.54
TPSA23.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.73
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(4-azidobut-1-enyl)-4-chlorobenzonitrile
CID 170485285
5-chloro-2-(3-sulfanylprop-1-enyl)benzonitrile
CID 169455166
4-amino-2-(4-aminobut-1-enyl)benzonitrile
CID 170486906
2-(4-aminobut-1-enyl)-4-methylbenzonitrile
CID 170486986
tert-butyl N-[3-(5-chloro-2-cyanophenyl)prop-2-enyl]carbamate
CID 169467512
4-[2-(5-chloro-2-cyanophenyl)ethenyl]benzenediazonium
CID 57110541
5-chloro-2-(3-sulfanylprop-1-ynyl)benzonitrile
CID 169486559
4-(5-chloro-2-fluorophenyl)but-3-enenitrile
CID 170799230
4-(2-chloro-3-fluorophenyl)but-3-ene-1-thiol
CID 170477865
4-fluoro-3-(4-sulfanylbut-1-enyl)benzoic acid
CID 170478564
4-(4-chlorobut-1-enyl)-2,5-difluorobenzonitrile
CID 170499521
4-amino-2-(4-oxobut-1-enyl)benzonitrile
CID 170481821

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(4-sulfanylbut-1-enyl)benzonitrile?
The IUPAC name of 4-chloro-2-(4-sulfanylbut-1-enyl)benzonitrile (CID 170478332) is 4-chloro-2-(4-sulfanylbut-1-enyl)benzonitrile.
What is the SMILES notation for 4-chloro-2-(4-sulfanylbut-1-enyl)benzonitrile?
The canonical SMILES for 4-chloro-2-(4-sulfanylbut-1-enyl)benzonitrile is N#Cc1ccc(Cl)cc1C=CCCS.
What is the InChIKey of 4-chloro-2-(4-sulfanylbut-1-enyl)benzonitrile?
The InChIKey is YLGPLCFNXNCJFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNS/c12-11-5-4-10(8-13)9(7-11)3-1-2-6-14/h1,3-5,7,14H,2,6H2.
What are the key properties of 4-chloro-2-(4-sulfanylbut-1-enyl)benzonitrile?
4-chloro-2-(4-sulfanylbut-1-enyl)benzonitrile has a molecular weight of 223.73 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(4-sulfanylbut-1-enyl)benzonitrile is sourced from PubChem (CID 170478332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).