2-amino-4-(3-chlorophenyl)sulfanylbutanenitrile

C10H11ClN2S — CID 63053572

IUPAC2-amino-4-(3-chlorophenyl)sulfanylbutanenitrile
SMILESN#CC(N)CCSc1cccc(Cl)c1
InChIInChI=1S/C10H11ClN2S/c11-8-2-1-3-10(6-8)14-5-4-9(13)7-12/h1-3,6,9H,4-5,13H2
InChIKeyLTGPFRXFQZOFAA-UHFFFAOYSA-N
MW226.73 g/mol
LogP2.67
Rot. Bonds4

About 2-amino-4-(3-chlorophenyl)sulfanylbutanenitrile

2-amino-4-(3-chlorophenyl)sulfanylbutanenitrile (PubChem CID 63053572) has the molecular formula C10H11ClN2S and a molecular weight of 226.73 g/mol. Its IUPAC name is 2-amino-4-(3-chlorophenyl)sulfanylbutanenitrile.

Molecular Properties

Compound Name2-amino-4-(3-chlorophenyl)sulfanylbutanenitrile
PubChem CID63053572
Molecular FormulaC10H11ClN2S
Molecular Weight226.73 g/mol
Exact Mass226.03
IUPAC Name2-amino-4-(3-chlorophenyl)sulfanylbutanenitrile
SMILESN#CC(N)CCSc1cccc(Cl)c1
InChIInChI=1S/C10H11ClN2S/c11-8-2-1-3-10(6-8)14-5-4-9(13)7-12/h1-3,6,9H,4-5,13H2
InChIKeyLTGPFRXFQZOFAA-UHFFFAOYSA-N
XLogP2.67
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.73
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-amino-4-(3-chlorophenyl)sulfanylbutanoate
CID 63034938
3-(3-chlorophenyl)sulfanyl-2-phenylpropanenitrile
CID 64537162
4-[2-(3-chlorophenyl)sulfanylethoxy]benzonitrile
CID 55101512
1-(3-chlorophenyl)-4-phenylsulfanylbutan-2-amine
CID 79223389
1-(3-chlorophenyl)sulfanylhex-5-yn-2-amine
CID 66148918
3-(3-chlorophenyl)sulfanyl-2-(ethylamino)propanenitrile
CID 62647536
1-[3,3-bis(benzenesulfonyl)propylsulfanyl]-3-chlorobenzene
CID 14066482
2-amino-3-(3-chlorophenyl)sulfanylpropanoic acid
CID 62647718
(E)-4-(3-chlorophenyl)sulfanylbut-2-enenitrile
CID 131233629
2-amino-4-thiophen-2-ylsulfanylbutanenitrile
CID 63055113
methyl 4-(3-chlorophenyl)sulfanyl-2-(ethylamino)butanoate
CID 55142637
1-(3-chlorophenyl)sulfanylhex-4-yn-2-amine
CID 66146631

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(3-chlorophenyl)sulfanylbutanenitrile?
The IUPAC name of 2-amino-4-(3-chlorophenyl)sulfanylbutanenitrile (CID 63053572) is 2-amino-4-(3-chlorophenyl)sulfanylbutanenitrile.
What is the SMILES notation for 2-amino-4-(3-chlorophenyl)sulfanylbutanenitrile?
The canonical SMILES for 2-amino-4-(3-chlorophenyl)sulfanylbutanenitrile is N#CC(N)CCSc1cccc(Cl)c1.
What is the InChIKey of 2-amino-4-(3-chlorophenyl)sulfanylbutanenitrile?
The InChIKey is LTGPFRXFQZOFAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN2S/c11-8-2-1-3-10(6-8)14-5-4-9(13)7-12/h1-3,6,9H,4-5,13H2.
What are the key properties of 2-amino-4-(3-chlorophenyl)sulfanylbutanenitrile?
2-amino-4-(3-chlorophenyl)sulfanylbutanenitrile has a molecular weight of 226.73 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(3-chlorophenyl)sulfanylbutanenitrile is sourced from PubChem (CID 63053572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).