1-(3-chlorophenyl)-4-phenylsulfanylbutan-2-amine

C16H18ClNS — CID 79223389

IUPAC1-(3-chlorophenyl)-4-phenylsulfanylbutan-2-amine
SMILESNC(CCSc1ccccc1)Cc1cccc(Cl)c1
InChIInChI=1S/C16H18ClNS/c17-14-6-4-5-13(11-14)12-15(18)9-10-19-16-7-2-1-3-8-16/h1-8,11,15H,9-10,12,18H2
InChIKeyLWANGZKLOAUJDK-UHFFFAOYSA-N
MW291.85 g/mol
LogP4.39
Rot. Bonds6

About 1-(3-chlorophenyl)-4-phenylsulfanylbutan-2-amine

1-(3-chlorophenyl)-4-phenylsulfanylbutan-2-amine (PubChem CID 79223389) has the molecular formula C16H18ClNS and a molecular weight of 291.85 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-4-phenylsulfanylbutan-2-amine.

Molecular Properties

Compound Name1-(3-chlorophenyl)-4-phenylsulfanylbutan-2-amine
PubChem CID79223389
Molecular FormulaC16H18ClNS
Molecular Weight291.85 g/mol
Exact Mass291.08
IUPAC Name1-(3-chlorophenyl)-4-phenylsulfanylbutan-2-amine
SMILESNC(CCSc1ccccc1)Cc1cccc(Cl)c1
InChIInChI=1S/C16H18ClNS/c17-14-6-4-5-13(11-14)12-15(18)9-10-19-16-7-2-1-3-8-16/h1-8,11,15H,9-10,12,18H2
InChIKeyLWANGZKLOAUJDK-UHFFFAOYSA-N
XLogP4.39
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.85
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-chlorophenyl)-1-phenylethanamine;hydrochloride
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1-(3-chlorophenyl)-3-phenoxypropan-2-amine
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1-(3-chlorophenyl)-3-(2-methylphenyl)sulfanylpropan-2-amine
CID 66098008
(2S)-2-amino-4-phenylsulfanylbutan-1-ol
CID 57263408
1-(3-chlorophenyl)-4-methylsulfonylbutan-2-amine
CID 62606260
2-amino-4-(3-chlorophenyl)sulfanylbutanenitrile
CID 63053572
methyl 4-amino-5-(3-chlorophenyl)pentanoate
CID 62962583
1-[3,3-bis(benzenesulfonyl)propylsulfanyl]-3-chlorobenzene
CID 14066482
1-(3-chlorophenyl)-3-(2,6-difluorophenyl)propan-2-amine
CID 114931754
(2S)-3-(3-chlorophenyl)-2-phenylsulfanylpropanoic acid
CID 100534047
[4-[(3-chlorophenyl)methylsulfanyl]phenyl]methanamine
CID 113384743

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-4-phenylsulfanylbutan-2-amine?
The IUPAC name of 1-(3-chlorophenyl)-4-phenylsulfanylbutan-2-amine (CID 79223389) is 1-(3-chlorophenyl)-4-phenylsulfanylbutan-2-amine.
What is the SMILES notation for 1-(3-chlorophenyl)-4-phenylsulfanylbutan-2-amine?
The canonical SMILES for 1-(3-chlorophenyl)-4-phenylsulfanylbutan-2-amine is NC(CCSc1ccccc1)Cc1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenyl)-4-phenylsulfanylbutan-2-amine?
The InChIKey is LWANGZKLOAUJDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNS/c17-14-6-4-5-13(11-14)12-15(18)9-10-19-16-7-2-1-3-8-16/h1-8,11,15H,9-10,12,18H2.
What are the key properties of 1-(3-chlorophenyl)-4-phenylsulfanylbutan-2-amine?
1-(3-chlorophenyl)-4-phenylsulfanylbutan-2-amine has a molecular weight of 291.85 g/mol, XLogP of 4.39, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-4-phenylsulfanylbutan-2-amine is sourced from PubChem (CID 79223389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).