(1S)-1-[3-chloro-4-(2,4-dimethylphenyl)sulfanylphenyl]ethanamine

C16H18ClNS — CID 78944451

IUPAC(1S)-1-[3-chloro-4-(2,4-dimethylphenyl)sulfanylphenyl]ethanamine
SMILESCc1ccc(Sc2ccc([C@H](C)N)cc2Cl)c(C)c1
InChIInChI=1S/C16H18ClNS/c1-10-4-6-15(11(2)8-10)19-16-7-5-13(12(3)18)9-14(16)17/h4-9,12H,18H2,1-3H3/t12-/m0/s1
InChIKeyKFFANLCPOHEUMH-LBPRGKRZSA-N
MW291.85 g/mol
LogP5.13
Rot. Bonds3

About (1S)-1-[3-chloro-4-(2,4-dimethylphenyl)sulfanylphenyl]ethanamine

(1S)-1-[3-chloro-4-(2,4-dimethylphenyl)sulfanylphenyl]ethanamine (PubChem CID 78944451) has the molecular formula C16H18ClNS and a molecular weight of 291.85 g/mol. Its IUPAC name is (1S)-1-[3-chloro-4-(2,4-dimethylphenyl)sulfanylphenyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-[3-chloro-4-(2,4-dimethylphenyl)sulfanylphenyl]ethanamine
PubChem CID78944451
Molecular FormulaC16H18ClNS
Molecular Weight291.85 g/mol
Exact Mass291.08
IUPAC Name(1S)-1-[3-chloro-4-(2,4-dimethylphenyl)sulfanylphenyl]ethanamine
SMILESCc1ccc(Sc2ccc([C@H](C)N)cc2Cl)c(C)c1
InChIInChI=1S/C16H18ClNS/c1-10-4-6-15(11(2)8-10)19-16-7-5-13(12(3)18)9-14(16)17/h4-9,12H,18H2,1-3H3/t12-/m0/s1
InChIKeyKFFANLCPOHEUMH-LBPRGKRZSA-N
XLogP5.13
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500291.85
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3-chloro-4-(2,5-dimethylphenyl)sulfanylphenyl]ethanamine
CID 63532150
(1S)-1-[3-chloro-4-(2,5-dichlorophenyl)sulfanylphenyl]ethanamine
CID 78944427
(1S)-1-[3-chloro-4-(4-propan-2-ylphenyl)sulfanylphenyl]ethanamine
CID 78944443
(1R)-1-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]ethanamine
CID 63532454
(1R)-1-[3-chloro-4-(2,4-difluorophenyl)sulfanylphenyl]ethanamine
CID 55184274
(1R)-1-[3-chloro-4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]phenyl]ethanamine
CID 106923297
1-(3-chloro-4-pyrimidin-2-ylsulfanylphenyl)ethanamine
CID 55130165
(1S)-1-[3-chloro-4-(2-chloro-4-methylphenoxy)phenyl]ethanamine
CID 78938399
1-[3-chloro-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]ethanamine
CID 62911755
1-[3-chloro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]phenyl]ethanamine
CID 106923212
1-(3,4-dichlorophenyl)ethanamine;1-(3-methylphenyl)ethanamine
CID 70213286
1-[3-chloro-4-(2-chloro-5-methylphenoxy)phenyl]ethanamine
CID 62910687

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3-chloro-4-(2,4-dimethylphenyl)sulfanylphenyl]ethanamine?
The IUPAC name of (1S)-1-[3-chloro-4-(2,4-dimethylphenyl)sulfanylphenyl]ethanamine (CID 78944451) is (1S)-1-[3-chloro-4-(2,4-dimethylphenyl)sulfanylphenyl]ethanamine.
What is the SMILES notation for (1S)-1-[3-chloro-4-(2,4-dimethylphenyl)sulfanylphenyl]ethanamine?
The canonical SMILES for (1S)-1-[3-chloro-4-(2,4-dimethylphenyl)sulfanylphenyl]ethanamine is Cc1ccc(Sc2ccc([C@H](C)N)cc2Cl)c(C)c1.
What is the InChIKey of (1S)-1-[3-chloro-4-(2,4-dimethylphenyl)sulfanylphenyl]ethanamine?
The InChIKey is KFFANLCPOHEUMH-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H18ClNS/c1-10-4-6-15(11(2)8-10)19-16-7-5-13(12(3)18)9-14(16)17/h4-9,12H,18H2,1-3H3/t12-/m0/s1.
What are the key properties of (1S)-1-[3-chloro-4-(2,4-dimethylphenyl)sulfanylphenyl]ethanamine?
(1S)-1-[3-chloro-4-(2,4-dimethylphenyl)sulfanylphenyl]ethanamine has a molecular weight of 291.85 g/mol, XLogP of 5.13, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[3-chloro-4-(2,4-dimethylphenyl)sulfanylphenyl]ethanamine is sourced from PubChem (CID 78944451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).