1-[4-(2-chlorophenyl)sulfanylphenyl]butan-2-amine

C16H18ClNS — CID 63818591

IUPAC1-[4-(2-chlorophenyl)sulfanylphenyl]butan-2-amine
SMILESCCC(N)Cc1ccc(Sc2ccccc2Cl)cc1
InChIInChI=1S/C16H18ClNS/c1-2-13(18)11-12-7-9-14(10-8-12)19-16-6-4-3-5-15(16)17/h3-10,13H,2,11,18H2,1H3
InChIKeyZGTKTPJBQMUTLY-UHFFFAOYSA-N
MW291.85 g/mol
LogP4.77
Rot. Bonds5

About 1-[4-(2-chlorophenyl)sulfanylphenyl]butan-2-amine

1-[4-(2-chlorophenyl)sulfanylphenyl]butan-2-amine (PubChem CID 63818591) has the molecular formula C16H18ClNS and a molecular weight of 291.85 g/mol. Its IUPAC name is 1-[4-(2-chlorophenyl)sulfanylphenyl]butan-2-amine.

Molecular Properties

Compound Name1-[4-(2-chlorophenyl)sulfanylphenyl]butan-2-amine
PubChem CID63818591
Molecular FormulaC16H18ClNS
Molecular Weight291.85 g/mol
Exact Mass291.08
IUPAC Name1-[4-(2-chlorophenyl)sulfanylphenyl]butan-2-amine
SMILESCCC(N)Cc1ccc(Sc2ccccc2Cl)cc1
InChIInChI=1S/C16H18ClNS/c1-2-13(18)11-12-7-9-14(10-8-12)19-16-6-4-3-5-15(16)17/h3-10,13H,2,11,18H2,1H3
InChIKeyZGTKTPJBQMUTLY-UHFFFAOYSA-N
XLogP4.77
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.85
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-(2-methylphenyl)sulfanylphenyl]butan-2-amine
CID 55238363
1-[3-chloro-4-(4-chlorophenyl)sulfanylphenyl]butan-2-amine
CID 81160027
1-[4-(2,4-difluorophenyl)sulfanylphenyl]butan-2-amine
CID 63819664
1-[2-(2-chlorophenyl)sulfanyl-3-pyridinyl]butan-2-amine
CID 103694453
(2S)-1-(2-chlorophenyl)sulfanylbutan-2-amine
CID 104932240
N-[[4-(2-chlorophenyl)sulfanylphenyl]methyl]-2-methylpropan-1-amine
CID 63805959
1-[5-(2-chlorophenyl)sulfanyl-2-pyridinyl]propan-1-amine
CID 112585012
1-(4-phenylphenyl)butan-2-amine
CID 23591877
1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)phenyl]butan-2-amine
CID 63819025
1-(3,4-dichlorophenyl)butan-2-amine;hydrochloride
CID 170888463
1-[4-(1,3-thiazol-2-ylsulfanyl)phenyl]butan-2-amine
CID 63819041
1-[4-(2,3-dihydro-1H-inden-5-ylsulfanyl)phenyl]butan-2-amine
CID 63819994

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-chlorophenyl)sulfanylphenyl]butan-2-amine?
The IUPAC name of 1-[4-(2-chlorophenyl)sulfanylphenyl]butan-2-amine (CID 63818591) is 1-[4-(2-chlorophenyl)sulfanylphenyl]butan-2-amine.
What is the SMILES notation for 1-[4-(2-chlorophenyl)sulfanylphenyl]butan-2-amine?
The canonical SMILES for 1-[4-(2-chlorophenyl)sulfanylphenyl]butan-2-amine is CCC(N)Cc1ccc(Sc2ccccc2Cl)cc1.
What is the InChIKey of 1-[4-(2-chlorophenyl)sulfanylphenyl]butan-2-amine?
The InChIKey is ZGTKTPJBQMUTLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNS/c1-2-13(18)11-12-7-9-14(10-8-12)19-16-6-4-3-5-15(16)17/h3-10,13H,2,11,18H2,1H3.
What are the key properties of 1-[4-(2-chlorophenyl)sulfanylphenyl]butan-2-amine?
1-[4-(2-chlorophenyl)sulfanylphenyl]butan-2-amine has a molecular weight of 291.85 g/mol, XLogP of 4.77, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-chlorophenyl)sulfanylphenyl]butan-2-amine is sourced from PubChem (CID 63818591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).