2-chloro-4-(4-ethylsulfanylbutan-2-ylamino)benzonitrile

C13H17ClN2S — CID 115744740

IUPAC2-chloro-4-(4-ethylsulfanylbutan-2-ylamino)benzonitrile
SMILESCCSCCC(C)Nc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C13H17ClN2S/c1-3-17-7-6-10(2)16-12-5-4-11(9-15)13(14)8-12/h4-5,8,10,16H,3,6-7H2,1-2H3
InChIKeyAFAAQOKVHNUIBK-UHFFFAOYSA-N
MW268.81 g/mol
LogP4.16
Rot. Bonds6

About 2-chloro-4-(4-ethylsulfanylbutan-2-ylamino)benzonitrile

2-chloro-4-(4-ethylsulfanylbutan-2-ylamino)benzonitrile (PubChem CID 115744740) has the molecular formula C13H17ClN2S and a molecular weight of 268.81 g/mol. Its IUPAC name is 2-chloro-4-(4-ethylsulfanylbutan-2-ylamino)benzonitrile.

Molecular Properties

Compound Name2-chloro-4-(4-ethylsulfanylbutan-2-ylamino)benzonitrile
PubChem CID115744740
Molecular FormulaC13H17ClN2S
Molecular Weight268.81 g/mol
Exact Mass268.08
IUPAC Name2-chloro-4-(4-ethylsulfanylbutan-2-ylamino)benzonitrile
SMILESCCSCCC(C)Nc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C13H17ClN2S/c1-3-17-7-6-10(2)16-12-5-4-11(9-15)13(14)8-12/h4-5,8,10,16H,3,6-7H2,1-2H3
InChIKeyAFAAQOKVHNUIBK-UHFFFAOYSA-N
XLogP4.16
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.81
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-4-[[(2R)-1-methoxypropan-2-yl]amino]benzonitrile
CID 94473129
2-chloro-4-[1-(4-fluorophenyl)propan-2-ylamino]benzonitrile
CID 63511677
2-chloro-4-(1-methylsulfanylbutan-2-ylamino)benzonitrile
CID 115899401
2-chloro-4-[1-(4-hydroxyphenyl)propan-2-ylamino]benzonitrile
CID 115494021
2-(4-ethylsulfanylbutan-2-ylamino)-5-fluorobenzonitrile
CID 115744749
2-(3-chloro-4-cyanoanilino)-N-pentan-2-ylpropanamide
CID 43348095
2-chloro-4-(1-thiophen-3-ylpropan-2-ylamino)benzonitrile
CID 62946195
2-chloro-4-[1-(4-methoxyphenyl)propan-2-ylamino]benzonitrile
CID 43508838
2-chloro-4-[[(1R)-1-cyclopropylethyl]amino]benzonitrile
CID 93300791
2-chloro-4-[1-(2-methoxyphenyl)propan-2-ylamino]benzonitrile
CID 43775110
3-(4-ethylsulfanylbutan-2-ylamino)benzoic acid
CID 102823435
2-[(4-ethylsulfanylbutan-2-ylamino)methyl]-4-fluorobenzonitrile
CID 114014471

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(4-ethylsulfanylbutan-2-ylamino)benzonitrile?
The IUPAC name of 2-chloro-4-(4-ethylsulfanylbutan-2-ylamino)benzonitrile (CID 115744740) is 2-chloro-4-(4-ethylsulfanylbutan-2-ylamino)benzonitrile.
What is the SMILES notation for 2-chloro-4-(4-ethylsulfanylbutan-2-ylamino)benzonitrile?
The canonical SMILES for 2-chloro-4-(4-ethylsulfanylbutan-2-ylamino)benzonitrile is CCSCCC(C)Nc1ccc(C#N)c(Cl)c1.
What is the InChIKey of 2-chloro-4-(4-ethylsulfanylbutan-2-ylamino)benzonitrile?
The InChIKey is AFAAQOKVHNUIBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2S/c1-3-17-7-6-10(2)16-12-5-4-11(9-15)13(14)8-12/h4-5,8,10,16H,3,6-7H2,1-2H3.
What are the key properties of 2-chloro-4-(4-ethylsulfanylbutan-2-ylamino)benzonitrile?
2-chloro-4-(4-ethylsulfanylbutan-2-ylamino)benzonitrile has a molecular weight of 268.81 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(4-ethylsulfanylbutan-2-ylamino)benzonitrile is sourced from PubChem (CID 115744740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).