2-amino-5-ethylsulfanyl-4-methylbenzonitrile

C10H12N2S — CID 130570159

IUPAC2-amino-5-ethylsulfanyl-4-methylbenzonitrile
SMILESCCSc1cc(C#N)c(N)cc1C
InChIInChI=1S/C10H12N2S/c1-3-13-10-5-8(6-11)9(12)4-7(10)2/h4-5H,3,12H2,1-2H3
InChIKeyMXKPHMJNQQCMIN-UHFFFAOYSA-N
MW192.29 g/mol
LogP2.56
Rot. Bonds2

About 2-amino-5-ethylsulfanyl-4-methylbenzonitrile

2-amino-5-ethylsulfanyl-4-methylbenzonitrile (PubChem CID 130570159) has the molecular formula C10H12N2S and a molecular weight of 192.29 g/mol. Its IUPAC name is 2-amino-5-ethylsulfanyl-4-methylbenzonitrile.

Molecular Properties

Compound Name2-amino-5-ethylsulfanyl-4-methylbenzonitrile
PubChem CID130570159
Molecular FormulaC10H12N2S
Molecular Weight192.29 g/mol
Exact Mass192.07
IUPAC Name2-amino-5-ethylsulfanyl-4-methylbenzonitrile
SMILESCCSc1cc(C#N)c(N)cc1C
InChIInChI=1S/C10H12N2S/c1-3-13-10-5-8(6-11)9(12)4-7(10)2/h4-5H,3,12H2,1-2H3
InChIKeyMXKPHMJNQQCMIN-UHFFFAOYSA-N
XLogP2.56
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.29
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4,5-bis(ethylsulfanyl)benzene-1,2-dicarbonitrile;N-methylmethanamine
CID 71150236
2-amino-5-iodo-4-methylbenzonitrile
CID 147196701
2-amino-5-hydroxy-4-methylbenzonitrile;ethane
CID 143940980
2-amino-4,5-diethylbenzonitrile
CID 91354331
4-ethylsulfanyl-2-methylbenzonitrile
CID 66878285
2-(3-ethylsulfanyl-4-methylphenyl)-2-methylpropanenitrile
CID 168794824
2-ethylsulfanyl-5-fluorobenzonitrile
CID 63667696
5-amino-2-methylpyridine-4-carbonitrile
CID 82593829
2-ethylsulfanyl-5-nitrobenzonitrile
CID 57448181
4-[2-(5-ethylsulfanyl-2-fluoro-4-methylphenyl)ethyl]benzonitrile
CID 163482710
4-[1-[4-amino-3,5-bis(ethylsulfanyl)phenyl]ethyl]-2,6-bis(ethylsulfanyl)aniline
CID 19754969
4,5-diamino-2-methylsulfanylbenzonitrile
CID 134459844

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-ethylsulfanyl-4-methylbenzonitrile?
The IUPAC name of 2-amino-5-ethylsulfanyl-4-methylbenzonitrile (CID 130570159) is 2-amino-5-ethylsulfanyl-4-methylbenzonitrile.
What is the SMILES notation for 2-amino-5-ethylsulfanyl-4-methylbenzonitrile?
The canonical SMILES for 2-amino-5-ethylsulfanyl-4-methylbenzonitrile is CCSc1cc(C#N)c(N)cc1C.
What is the InChIKey of 2-amino-5-ethylsulfanyl-4-methylbenzonitrile?
The InChIKey is MXKPHMJNQQCMIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2S/c1-3-13-10-5-8(6-11)9(12)4-7(10)2/h4-5H,3,12H2,1-2H3.
What are the key properties of 2-amino-5-ethylsulfanyl-4-methylbenzonitrile?
2-amino-5-ethylsulfanyl-4-methylbenzonitrile has a molecular weight of 192.29 g/mol, XLogP of 2.56, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-ethylsulfanyl-4-methylbenzonitrile is sourced from PubChem (CID 130570159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).