4-ethylsulfanyl-2-methylbenzonitrile

C10H11NS — CID 66878285

IUPAC4-ethylsulfanyl-2-methylbenzonitrile
SMILESCCSc1ccc(C#N)c(C)c1
InChIInChI=1S/C10H11NS/c1-3-12-10-5-4-9(7-11)8(2)6-10/h4-6H,3H2,1-2H3
InChIKeyMDZALTCDYLYCPL-UHFFFAOYSA-N
MW177.27 g/mol
LogP2.98
Rot. Bonds2

About 4-ethylsulfanyl-2-methylbenzonitrile

4-ethylsulfanyl-2-methylbenzonitrile (PubChem CID 66878285) has the molecular formula C10H11NS and a molecular weight of 177.27 g/mol. Its IUPAC name is 4-ethylsulfanyl-2-methylbenzonitrile.

Molecular Properties

Compound Name4-ethylsulfanyl-2-methylbenzonitrile
PubChem CID66878285
Molecular FormulaC10H11NS
Molecular Weight177.27 g/mol
Exact Mass177.06
IUPAC Name4-ethylsulfanyl-2-methylbenzonitrile
SMILESCCSc1ccc(C#N)c(C)c1
InChIInChI=1S/C10H11NS/c1-3-12-10-5-4-9(7-11)8(2)6-10/h4-6H,3H2,1-2H3
InChIKeyMDZALTCDYLYCPL-UHFFFAOYSA-N
XLogP2.98
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.27
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-methyl-4-methylsulfanylbenzonitrile
CID 59186105
2-(4-cyano-3-methylphenyl)sulfanylethanesulfonamide
CID 81276418
4-[(2-chlorophenyl)methylsulfanyl]-2-methylbenzonitrile
CID 103288473
4-(3,4-dichlorophenyl)sulfanyl-2-methylbenzonitrile
CID 81282287
4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methylbenzonitrile
CID 81282620
4-(3-hydroxyphenyl)sulfanyl-2-methylbenzonitrile
CID 104590967
2-methyl-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbenzonitrile
CID 81282201
3-(4-cyano-3-methylphenyl)sulfanylbutanoic acid
CID 81273969
4-(2-chlorophenyl)sulfanyl-2-methylbenzonitrile
CID 59604553
4,5-bis(ethylsulfanyl)benzene-1,2-dicarbonitrile;N-methylmethanamine
CID 71150236
4-ethylsulfanyl-2-iodo-1-methylbenzene
CID 91875999
2-bromo-4-(2-methylbutylsulfanyl)benzonitrile
CID 107749358

Frequently Asked Questions

What is the IUPAC name of 4-ethylsulfanyl-2-methylbenzonitrile?
The IUPAC name of 4-ethylsulfanyl-2-methylbenzonitrile (CID 66878285) is 4-ethylsulfanyl-2-methylbenzonitrile.
What is the SMILES notation for 4-ethylsulfanyl-2-methylbenzonitrile?
The canonical SMILES for 4-ethylsulfanyl-2-methylbenzonitrile is CCSc1ccc(C#N)c(C)c1.
What is the InChIKey of 4-ethylsulfanyl-2-methylbenzonitrile?
The InChIKey is MDZALTCDYLYCPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NS/c1-3-12-10-5-4-9(7-11)8(2)6-10/h4-6H,3H2,1-2H3.
What are the key properties of 4-ethylsulfanyl-2-methylbenzonitrile?
4-ethylsulfanyl-2-methylbenzonitrile has a molecular weight of 177.27 g/mol, XLogP of 2.98, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylsulfanyl-2-methylbenzonitrile is sourced from PubChem (CID 66878285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).