(1S)-1-[3-chloro-4-(4-propan-2-ylphenyl)sulfanylphenyl]ethanamine

C17H20ClNS — CID 78944443

IUPAC(1S)-1-[3-chloro-4-(4-propan-2-ylphenyl)sulfanylphenyl]ethanamine
SMILESCC(C)c1ccc(Sc2ccc([C@H](C)N)cc2Cl)cc1
InChIInChI=1S/C17H20ClNS/c1-11(2)13-4-7-15(8-5-13)20-17-9-6-14(12(3)19)10-16(17)18/h4-12H,19H2,1-3H3/t12-/m0/s1
InChIKeyGDEAMPRCOUXZEX-LBPRGKRZSA-N
MW305.87 g/mol
LogP5.63
Rot. Bonds4

About (1S)-1-[3-chloro-4-(4-propan-2-ylphenyl)sulfanylphenyl]ethanamine

(1S)-1-[3-chloro-4-(4-propan-2-ylphenyl)sulfanylphenyl]ethanamine (PubChem CID 78944443) has the molecular formula C17H20ClNS and a molecular weight of 305.87 g/mol. Its IUPAC name is (1S)-1-[3-chloro-4-(4-propan-2-ylphenyl)sulfanylphenyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-[3-chloro-4-(4-propan-2-ylphenyl)sulfanylphenyl]ethanamine
PubChem CID78944443
Molecular FormulaC17H20ClNS
Molecular Weight305.87 g/mol
Exact Mass305.10
IUPAC Name(1S)-1-[3-chloro-4-(4-propan-2-ylphenyl)sulfanylphenyl]ethanamine
SMILESCC(C)c1ccc(Sc2ccc([C@H](C)N)cc2Cl)cc1
InChIInChI=1S/C17H20ClNS/c1-11(2)13-4-7-15(8-5-13)20-17-9-6-14(12(3)19)10-16(17)18/h4-12H,19H2,1-3H3/t12-/m0/s1
InChIKeyGDEAMPRCOUXZEX-LBPRGKRZSA-N
XLogP5.63
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.87
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1S)-1-[3-chloro-4-(4-propan-2-ylphenyl)sulfanylphenyl]ethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S)-1-[3-chloro-4-(1-methylpyrazol-4-yl)sulfanylphenyl]ethanamine
CID 78938909
(1S)-1-[3-chloro-4-(2,5-dichlorophenyl)sulfanylphenyl]ethanamine
CID 78944427
1-(3-chloro-4-pyrimidin-2-ylsulfanylphenyl)ethanamine
CID 55130165
(1S)-1-[3-chloro-4-(2,4-dimethylphenyl)sulfanylphenyl]ethanamine
CID 78944451
(1S)-1-[3-chloro-4-(3-methylbutylsulfanyl)phenyl]ethanamine
CID 107750903
(1R)-1-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]ethanamine
CID 63532454
(1R)-1-[3-chloro-4-(2,4-difluorophenyl)sulfanylphenyl]ethanamine
CID 55184274
1-[3-chloro-4-(2,5-dimethylphenyl)sulfanylphenyl]ethanamine
CID 63532150
(1R)-1-[3-chloro-4-[(3-chloro-2-pyridinyl)sulfanyl]phenyl]ethanamine
CID 78992849
1-[3-chloro-4-(1,3-thiazol-2-ylsulfanyl)phenyl]ethanamine
CID 62912969
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

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3-chloro-4-(4-propan-2-ylphenyl)sulfanylphenyl]ethanamine?
The IUPAC name of (1S)-1-[3-chloro-4-(4-propan-2-ylphenyl)sulfanylphenyl]ethanamine (CID 78944443) is (1S)-1-[3-chloro-4-(4-propan-2-ylphenyl)sulfanylphenyl]ethanamine.
What is the SMILES notation for (1S)-1-[3-chloro-4-(4-propan-2-ylphenyl)sulfanylphenyl]ethanamine?
The canonical SMILES for (1S)-1-[3-chloro-4-(4-propan-2-ylphenyl)sulfanylphenyl]ethanamine is CC(C)c1ccc(Sc2ccc([C@H](C)N)cc2Cl)cc1.
What is the InChIKey of (1S)-1-[3-chloro-4-(4-propan-2-ylphenyl)sulfanylphenyl]ethanamine?
The InChIKey is GDEAMPRCOUXZEX-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H20ClNS/c1-11(2)13-4-7-15(8-5-13)20-17-9-6-14(12(3)19)10-16(17)18/h4-12H,19H2,1-3H3/t12-/m0/s1.
What are the key properties of (1S)-1-[3-chloro-4-(4-propan-2-ylphenyl)sulfanylphenyl]ethanamine?
(1S)-1-[3-chloro-4-(4-propan-2-ylphenyl)sulfanylphenyl]ethanamine has a molecular weight of 305.87 g/mol, XLogP of 5.63, 4 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-(4-propan-2-ylphenyl)sulfanylphenyl]ethanamine is sourced from PubChem (CID 78944443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).