2-chloro-N-[1-cyano-2,2-bis(methylsulfanyl)ethenyl]-N-methylbenzamide

C13H13ClN2OS2 — CID 15339626

IUPAC2-chloro-N-[1-cyano-2,2-bis(methylsulfanyl)ethenyl]-N-methylbenzamide
SMILESCSC(SC)=C(C#N)N(C)C(=O)c1ccccc1Cl
InChIInChI=1S/C13H13ClN2OS2/c1-16(11(8-15)13(18-2)19-3)12(17)9-6-4-5-7-10(9)14/h4-7H,1-3H3
InChIKeyDSSFLTHZMJTBAZ-UHFFFAOYSA-N
MW312.85 g/mol
LogP3.83
Rot. Bonds4

About 2-chloro-N-[1-cyano-2,2-bis(methylsulfanyl)ethenyl]-N-methylbenzamide

2-chloro-N-[1-cyano-2,2-bis(methylsulfanyl)ethenyl]-N-methylbenzamide (PubChem CID 15339626) has the molecular formula C13H13ClN2OS2 and a molecular weight of 312.85 g/mol. Its IUPAC name is 2-chloro-N-[1-cyano-2,2-bis(methylsulfanyl)ethenyl]-N-methylbenzamide.

Molecular Properties

Compound Name2-chloro-N-[1-cyano-2,2-bis(methylsulfanyl)ethenyl]-N-methylbenzamide
PubChem CID15339626
Molecular FormulaC13H13ClN2OS2
Molecular Weight312.85 g/mol
Exact Mass312.02
IUPAC Name2-chloro-N-[1-cyano-2,2-bis(methylsulfanyl)ethenyl]-N-methylbenzamide
SMILESCSC(SC)=C(C#N)N(C)C(=O)c1ccccc1Cl
InChIInChI=1S/C13H13ClN2OS2/c1-16(11(8-15)13(18-2)19-3)12(17)9-6-4-5-7-10(9)14/h4-7H,1-3H3
InChIKeyDSSFLTHZMJTBAZ-UHFFFAOYSA-N
XLogP3.83
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.85
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-chlorobenzoyl)-3,3-bis(methylsulfanyl)prop-2-enenitrile
CID 2819091
2-chloro-N-(2-hydroxyphenyl)-N-methylbenzamide
CID 141220013
2-chloro-N,N-bis(2-cyanoethyl)benzamide
CID 521802
3-anilino-2-(2-chlorobenzoyl)-3-methylsulfanylprop-2-enenitrile
CID 85420928
2-[(2-chlorobenzoyl)-methylamino]propanoic acid
CID 62626876
N-benzyl-2-chloro-N-(2-cyanoethyl)benzamide
CID 43911621
N-carbamoyl-2-chloro-N-(2-chlorobenzoyl)benzamide
CID 70407474
(2Z)-2-[amino-(2-chlorophenyl)methylidene]-3-oxobutanenitrile
CID 134988769
2-(2-chlorophenyl)-N,N-dimethylbenzamide
CID 175929167
2-chloro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide
CID 64511177
N,N-di(butan-2-yl)-2-chlorobenzamide
CID 4225702
2-[(2-chlorophenyl)-methoxymethylidene]propanedinitrile
CID 22308706

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[1-cyano-2,2-bis(methylsulfanyl)ethenyl]-N-methylbenzamide?
The IUPAC name of 2-chloro-N-[1-cyano-2,2-bis(methylsulfanyl)ethenyl]-N-methylbenzamide (CID 15339626) is 2-chloro-N-[1-cyano-2,2-bis(methylsulfanyl)ethenyl]-N-methylbenzamide.
What is the SMILES notation for 2-chloro-N-[1-cyano-2,2-bis(methylsulfanyl)ethenyl]-N-methylbenzamide?
The canonical SMILES for 2-chloro-N-[1-cyano-2,2-bis(methylsulfanyl)ethenyl]-N-methylbenzamide is CSC(SC)=C(C#N)N(C)C(=O)c1ccccc1Cl.
What is the InChIKey of 2-chloro-N-[1-cyano-2,2-bis(methylsulfanyl)ethenyl]-N-methylbenzamide?
The InChIKey is DSSFLTHZMJTBAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2OS2/c1-16(11(8-15)13(18-2)19-3)12(17)9-6-4-5-7-10(9)14/h4-7H,1-3H3.
What are the key properties of 2-chloro-N-[1-cyano-2,2-bis(methylsulfanyl)ethenyl]-N-methylbenzamide?
2-chloro-N-[1-cyano-2,2-bis(methylsulfanyl)ethenyl]-N-methylbenzamide has a molecular weight of 312.85 g/mol, XLogP of 3.83, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[1-cyano-2,2-bis(methylsulfanyl)ethenyl]-N-methylbenzamide is sourced from PubChem (CID 15339626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).