2-[(4-cyano-2-methylphenyl)methylsulfanyl]-N,N-dimethylacetamide

C13H16N2OS — CID 114233666

IUPAC2-[(4-cyano-2-methylphenyl)methylsulfanyl]-N,N-dimethylacetamide
SMILESCc1cc(C#N)ccc1CSCC(=O)N(C)C
InChIInChI=1S/C13H16N2OS/c1-10-6-11(7-14)4-5-12(10)8-17-9-13(16)15(2)3/h4-6H,8-9H2,1-3H3
InChIKeyGRKBLZFHWWZEHN-UHFFFAOYSA-N
MW248.35 g/mol
LogP2.19
Rot. Bonds4

About 2-[(4-cyano-2-methylphenyl)methylsulfanyl]-N,N-dimethylacetamide

2-[(4-cyano-2-methylphenyl)methylsulfanyl]-N,N-dimethylacetamide (PubChem CID 114233666) has the molecular formula C13H16N2OS and a molecular weight of 248.35 g/mol. Its IUPAC name is 2-[(4-cyano-2-methylphenyl)methylsulfanyl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[(4-cyano-2-methylphenyl)methylsulfanyl]-N,N-dimethylacetamide
PubChem CID114233666
Molecular FormulaC13H16N2OS
Molecular Weight248.35 g/mol
Exact Mass248.10
IUPAC Name2-[(4-cyano-2-methylphenyl)methylsulfanyl]-N,N-dimethylacetamide
SMILESCc1cc(C#N)ccc1CSCC(=O)N(C)C
InChIInChI=1S/C13H16N2OS/c1-10-6-11(7-14)4-5-12(10)8-17-9-13(16)15(2)3/h4-6H,8-9H2,1-3H3
InChIKeyGRKBLZFHWWZEHN-UHFFFAOYSA-N
XLogP2.19
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(ethylsulfanylmethyl)-3-methylbenzonitrile
CID 114483972
4-(3-hydroxypropylsulfanylmethyl)-3-methylbenzonitrile
CID 114484031
methyl 2-amino-4-[(4-cyano-2-methylphenyl)methylsulfanyl]butanoate
CID 114482426
2-(4-cyano-2-methylanilino)-N,N-dimethylacetamide
CID 60929299
2-[(4-cyanophenyl)methylsulfanyl]-N-methyl-N-[(2-methylphenyl)methyl]acetamide
CID 51168832
methyl 2-[(2-chloro-4-cyanophenyl)methylsulfanyl]acetate
CID 102668383
4-[[2-aminoethyl(methyl)amino]methyl]-3-methylbenzonitrile
CID 114484816
2-(4-cyano-2-methyl-N-propylanilino)-N,N-dimethylacetamide
CID 54990395
3-methyl-4-[[methyl(propan-2-yl)amino]methyl]benzonitrile
CID 114480950
ethane;ethyl 2-(4-cyano-2-hydroxyphenyl)acetate
CID 156725106
4-[[2-hydroxypropyl(methyl)amino]methyl]-3-methylbenzonitrile
CID 114481157
4-[(2,4-dimethylphenyl)sulfanylmethyl]-3-methylbenzonitrile
CID 114483954

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyano-2-methylphenyl)methylsulfanyl]-N,N-dimethylacetamide?
The IUPAC name of 2-[(4-cyano-2-methylphenyl)methylsulfanyl]-N,N-dimethylacetamide (CID 114233666) is 2-[(4-cyano-2-methylphenyl)methylsulfanyl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[(4-cyano-2-methylphenyl)methylsulfanyl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[(4-cyano-2-methylphenyl)methylsulfanyl]-N,N-dimethylacetamide is Cc1cc(C#N)ccc1CSCC(=O)N(C)C.
What is the InChIKey of 2-[(4-cyano-2-methylphenyl)methylsulfanyl]-N,N-dimethylacetamide?
The InChIKey is GRKBLZFHWWZEHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2OS/c1-10-6-11(7-14)4-5-12(10)8-17-9-13(16)15(2)3/h4-6H,8-9H2,1-3H3.
What are the key properties of 2-[(4-cyano-2-methylphenyl)methylsulfanyl]-N,N-dimethylacetamide?
2-[(4-cyano-2-methylphenyl)methylsulfanyl]-N,N-dimethylacetamide has a molecular weight of 248.35 g/mol, XLogP of 2.19, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyano-2-methylphenyl)methylsulfanyl]-N,N-dimethylacetamide is sourced from PubChem (CID 114233666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).