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

C12H10ClNOS2 — CID 2819091

IUPAC2-(2-chlorobenzoyl)-3,3-bis(methylsulfanyl)prop-2-enenitrile
SMILESCSC(SC)=C(C#N)C(=O)c1ccccc1Cl
InChIInChI=1S/C12H10ClNOS2/c1-16-12(17-2)9(7-14)11(15)8-5-3-4-6-10(8)13/h3-6H,1-2H3
InChIKeyRQYDKKSGAOHYPI-UHFFFAOYSA-N
MW283.81 g/mol
LogP3.98
Rot. Bonds4

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

2-(2-chlorobenzoyl)-3,3-bis(methylsulfanyl)prop-2-enenitrile (PubChem CID 2819091) has the molecular formula C12H10ClNOS2 and a molecular weight of 283.81 g/mol. Its IUPAC name is 2-(2-chlorobenzoyl)-3,3-bis(methylsulfanyl)prop-2-enenitrile.

Molecular Properties

Compound Name2-(2-chlorobenzoyl)-3,3-bis(methylsulfanyl)prop-2-enenitrile
PubChem CID2819091
Molecular FormulaC12H10ClNOS2
Molecular Weight283.81 g/mol
Exact Mass282.99
IUPAC Name2-(2-chlorobenzoyl)-3,3-bis(methylsulfanyl)prop-2-enenitrile
SMILESCSC(SC)=C(C#N)C(=O)c1ccccc1Cl
InChIInChI=1S/C12H10ClNOS2/c1-16-12(17-2)9(7-14)11(15)8-5-3-4-6-10(8)13/h3-6H,1-2H3
InChIKeyRQYDKKSGAOHYPI-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'}

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Related Compounds

3-anilino-2-(2-chlorobenzoyl)-3-methylsulfanylprop-2-enenitrile
CID 85420928
2-chloro-N-[1-cyano-2,2-bis(methylsulfanyl)ethenyl]-N-methylbenzamide
CID 15339626
(E)-3-anilino-3-(aziridin-1-yl)-2-(2-chlorobenzoyl)prop-2-enenitrile
CID 12614752
(2Z)-2-[amino-(2-chlorophenyl)methylidene]-3-oxobutanenitrile
CID 134988769
3-(3-chloro-4-methylanilino)-3-methylsulfanyl-2-[2-(trifluoromethyl)benzoyl]prop-2-enenitrile
CID 139634668
2-(2-chlorophenyl)-N-methyl-2-oxoacetamide
CID 140990273
(1E)-2-(2-chlorophenyl)-N-(2-methylanilino)-2-oxoethanimidoyl cyanide
CID 5410477
2-[(2-chlorophenyl)-methoxymethylidene]propanedinitrile
CID 22308706
1-(2-chlorophenyl)ethanone;hydrochloride
CID 174743581
2-(2-chlorophenyl)-2-oxo-N-phenylacetamide
CID 123578791
(2Z)-3-(2-chlorophenyl)-3-oxo-2-pyrrolidin-2-ylidenepropanenitrile
CID 59079490
(Z)-N-(2-chlorophenyl)-2-cyano-3-hydroxybut-2-enamide
CID 54683944

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorobenzoyl)-3,3-bis(methylsulfanyl)prop-2-enenitrile?
The IUPAC name of 2-(2-chlorobenzoyl)-3,3-bis(methylsulfanyl)prop-2-enenitrile (CID 2819091) is 2-(2-chlorobenzoyl)-3,3-bis(methylsulfanyl)prop-2-enenitrile.
What is the SMILES notation for 2-(2-chlorobenzoyl)-3,3-bis(methylsulfanyl)prop-2-enenitrile?
The canonical SMILES for 2-(2-chlorobenzoyl)-3,3-bis(methylsulfanyl)prop-2-enenitrile is CSC(SC)=C(C#N)C(=O)c1ccccc1Cl.
What is the InChIKey of 2-(2-chlorobenzoyl)-3,3-bis(methylsulfanyl)prop-2-enenitrile?
The InChIKey is RQYDKKSGAOHYPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClNOS2/c1-16-12(17-2)9(7-14)11(15)8-5-3-4-6-10(8)13/h3-6H,1-2H3.
What are the key properties of 2-(2-chlorobenzoyl)-3,3-bis(methylsulfanyl)prop-2-enenitrile?
2-(2-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-(2-chlorobenzoyl)-3,3-bis(methylsulfanyl)prop-2-enenitrile is sourced from PubChem (CID 2819091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).