4-(ethylsulfanylmethyl)-3-methylbenzonitrile

C11H13NS — CID 114483972

IUPAC4-(ethylsulfanylmethyl)-3-methylbenzonitrile
SMILESCCSCc1ccc(C#N)cc1C
InChIInChI=1S/C11H13NS/c1-3-13-8-11-5-4-10(7-12)6-9(11)2/h4-6H,3,8H2,1-2H3
InChIKeyMJFLXTHVLLGYIX-UHFFFAOYSA-N
MW191.30 g/mol
LogP3.12
Rot. Bonds3

About 4-(ethylsulfanylmethyl)-3-methylbenzonitrile

4-(ethylsulfanylmethyl)-3-methylbenzonitrile (PubChem CID 114483972) has the molecular formula C11H13NS and a molecular weight of 191.30 g/mol. Its IUPAC name is 4-(ethylsulfanylmethyl)-3-methylbenzonitrile.

Molecular Properties

Compound Name4-(ethylsulfanylmethyl)-3-methylbenzonitrile
PubChem CID114483972
Molecular FormulaC11H13NS
Molecular Weight191.30 g/mol
Exact Mass191.08
IUPAC Name4-(ethylsulfanylmethyl)-3-methylbenzonitrile
SMILESCCSCc1ccc(C#N)cc1C
InChIInChI=1S/C11H13NS/c1-3-13-8-11-5-4-10(7-12)6-9(11)2/h4-6H,3,8H2,1-2H3
InChIKeyMJFLXTHVLLGYIX-UHFFFAOYSA-N
XLogP3.12
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.30
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-(3-hydroxypropylsulfanylmethyl)-3-methylbenzonitrile
CID 114484031
2-[(4-cyano-2-methylphenyl)methylsulfanyl]-N,N-dimethylacetamide
CID 114233666
4-[(2,4-dimethylphenyl)sulfanylmethyl]-3-methylbenzonitrile
CID 114483954
4-[(2-amino-5-chlorophenyl)sulfanylmethyl]-3-methylbenzonitrile
CID 114483936
3-methyl-4-(naphthalen-2-ylsulfanylmethyl)benzonitrile
CID 114483987
methyl 2-amino-4-[(4-cyano-2-methylphenyl)methylsulfanyl]butanoate
CID 114482426
3-methyl-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzonitrile
CID 114483968
4-[(2-amino-5-methylphenyl)sulfanylmethyl]-3-methylbenzonitrile
CID 114483915
4-fluoro-3-[(2-methylphenyl)methylsulfanylmethyl]benzonitrile
CID 60705862
4-[[cyanomethyl(ethyl)amino]methyl]-3-methylbenzonitrile
CID 114480910
4-(butylaminomethyl)-3-methylbenzonitrile
CID 114479615
3-methyl-4-[(2-prop-2-enylsulfanylethylamino)methyl]benzonitrile
CID 106427385

Frequently Asked Questions

What is the IUPAC name of 4-(ethylsulfanylmethyl)-3-methylbenzonitrile?
The IUPAC name of 4-(ethylsulfanylmethyl)-3-methylbenzonitrile (CID 114483972) is 4-(ethylsulfanylmethyl)-3-methylbenzonitrile.
What is the SMILES notation for 4-(ethylsulfanylmethyl)-3-methylbenzonitrile?
The canonical SMILES for 4-(ethylsulfanylmethyl)-3-methylbenzonitrile is CCSCc1ccc(C#N)cc1C.
What is the InChIKey of 4-(ethylsulfanylmethyl)-3-methylbenzonitrile?
The InChIKey is MJFLXTHVLLGYIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NS/c1-3-13-8-11-5-4-10(7-12)6-9(11)2/h4-6H,3,8H2,1-2H3.
What are the key properties of 4-(ethylsulfanylmethyl)-3-methylbenzonitrile?
4-(ethylsulfanylmethyl)-3-methylbenzonitrile has a molecular weight of 191.30 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(ethylsulfanylmethyl)-3-methylbenzonitrile is sourced from PubChem (CID 114483972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).