2-(4-chlorobenzoyl)-3,3-bis(methylsulfanyl)prop-2-enenitrile

C12H10ClNOS2 — CID 2778432

IUPAC2-(4-chlorobenzoyl)-3,3-bis(methylsulfanyl)prop-2-enenitrile
SMILESCSC(SC)=C(C#N)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C12H10ClNOS2/c1-16-12(17-2)10(7-14)11(15)8-3-5-9(13)6-4-8/h3-6H,1-2H3
InChIKeyXBOAUUCWVZUUFA-UHFFFAOYSA-N
MW283.81 g/mol
LogP3.98
Rot. Bonds4

About 2-(4-chlorobenzoyl)-3,3-bis(methylsulfanyl)prop-2-enenitrile

2-(4-chlorobenzoyl)-3,3-bis(methylsulfanyl)prop-2-enenitrile (PubChem CID 2778432) has the molecular formula C12H10ClNOS2 and a molecular weight of 283.81 g/mol. Its IUPAC name is 2-(4-chlorobenzoyl)-3,3-bis(methylsulfanyl)prop-2-enenitrile.

Molecular Properties

Compound Name2-(4-chlorobenzoyl)-3,3-bis(methylsulfanyl)prop-2-enenitrile
PubChem CID2778432
Molecular FormulaC12H10ClNOS2
Molecular Weight283.81 g/mol
Exact Mass282.99
IUPAC Name2-(4-chlorobenzoyl)-3,3-bis(methylsulfanyl)prop-2-enenitrile
SMILESCSC(SC)=C(C#N)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C12H10ClNOS2/c1-16-12(17-2)10(7-14)11(15)8-3-5-9(13)6-4-8/h3-6H,1-2H3
InChIKeyXBOAUUCWVZUUFA-UHFFFAOYSA-N
XLogP3.98
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.81
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-(4-chlorobenzoyl)-3,3-bis(methylsulfanyl)prop-2-enenitrile 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

3-(3-Chlorophenyl)-3-oxopropanenitrile
CID 140855
2-(4-Chlorophenyl)-2-oxoethyl thiocyanate
CID 88013
1-(4-Chlorophenyl)-2-((4,5-dihydro-2-thiazolyl)thio)ethanone
CID 867566
4-Chlorobenzoylacetonitrile
CID 138308
2-Benzoyl-3,3-di(methylthio)acrylonitrile
CID 2819082
4-(4-Chlorophenyl)-4-oxobutanenitrile
CID 587352
2-Chlorobenzoylacetonitrile
CID 2734201
4-Chlorobenzoyl cyanide
CID 9834051
1-(4-Chlorophenyl)-2-ethylsulfanylcarbothioylsulfanylethanone
CID 44427347
3-(2-Chlorophenyl)-2-(1,3-dithian-2-yliden)-3-oxopropanenitrile
CID 2819109
1-(4-Chlorophenyl)-3,3-bis(methylsulfanyl)prop-2-en-1-one
CID 2807379
(E)-2-benzoyl-3-(4-chlorophenyl)prop-2-enenitrile
CID 5388639

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorobenzoyl)-3,3-bis(methylsulfanyl)prop-2-enenitrile?
The IUPAC name of 2-(4-chlorobenzoyl)-3,3-bis(methylsulfanyl)prop-2-enenitrile (CID 2778432) is 2-(4-chlorobenzoyl)-3,3-bis(methylsulfanyl)prop-2-enenitrile.
What is the SMILES notation for 2-(4-chlorobenzoyl)-3,3-bis(methylsulfanyl)prop-2-enenitrile?
The canonical SMILES for 2-(4-chlorobenzoyl)-3,3-bis(methylsulfanyl)prop-2-enenitrile is CSC(SC)=C(C#N)C(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorobenzoyl)-3,3-bis(methylsulfanyl)prop-2-enenitrile?
The InChIKey is XBOAUUCWVZUUFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClNOS2/c1-16-12(17-2)10(7-14)11(15)8-3-5-9(13)6-4-8/h3-6H,1-2H3.
What are the key properties of 2-(4-chlorobenzoyl)-3,3-bis(methylsulfanyl)prop-2-enenitrile?
2-(4-chlorobenzoyl)-3,3-bis(methylsulfanyl)prop-2-enenitrile has a molecular weight of 283.81 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorobenzoyl)-3,3-bis(methylsulfanyl)prop-2-enenitrile is sourced from PubChem (CID 2778432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).