(1S)-1-[3-chloro-4-(2,5-dichlorophenyl)sulfanylphenyl]ethanamine

C14H12Cl3NS — CID 78944427

IUPAC(1S)-1-[3-chloro-4-(2,5-dichlorophenyl)sulfanylphenyl]ethanamine
SMILESC[C@H](N)c1ccc(Sc2cc(Cl)ccc2Cl)c(Cl)c1
InChIInChI=1S/C14H12Cl3NS/c1-8(18)9-2-5-13(12(17)6-9)19-14-7-10(15)3-4-11(14)16/h2-8H,18H2,1H3/t8-/m0/s1
InChIKeyNQSXAGYGNUVIFO-QMMMGPOBSA-N
MW332.68 g/mol
LogP5.82
Rot. Bonds3

About (1S)-1-[3-chloro-4-(2,5-dichlorophenyl)sulfanylphenyl]ethanamine

(1S)-1-[3-chloro-4-(2,5-dichlorophenyl)sulfanylphenyl]ethanamine (PubChem CID 78944427) has the molecular formula C14H12Cl3NS and a molecular weight of 332.68 g/mol. Its IUPAC name is (1S)-1-[3-chloro-4-(2,5-dichlorophenyl)sulfanylphenyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-[3-chloro-4-(2,5-dichlorophenyl)sulfanylphenyl]ethanamine
PubChem CID78944427
Molecular FormulaC14H12Cl3NS
Molecular Weight332.68 g/mol
Exact Mass330.98
IUPAC Name(1S)-1-[3-chloro-4-(2,5-dichlorophenyl)sulfanylphenyl]ethanamine
SMILESC[C@H](N)c1ccc(Sc2cc(Cl)ccc2Cl)c(Cl)c1
InChIInChI=1S/C14H12Cl3NS/c1-8(18)9-2-5-13(12(17)6-9)19-14-7-10(15)3-4-11(14)16/h2-8H,18H2,1H3/t8-/m0/s1
InChIKeyNQSXAGYGNUVIFO-QMMMGPOBSA-N
XLogP5.82
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.68
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1S)-1-[3-chloro-4-(2,4-dimethylphenyl)sulfanylphenyl]ethanamine
CID 78944451
(1R)-1-[3-chloro-4-(2,4-difluorophenyl)sulfanylphenyl]ethanamine
CID 55184274
1-[3-chloro-4-(2,5-dimethylphenyl)sulfanylphenyl]ethanamine
CID 63532150
(1S)-1-[3-chloro-4-(4-propan-2-ylphenyl)sulfanylphenyl]ethanamine
CID 78944443
(1R)-1-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]ethanamine
CID 63532454
1-(3-chloro-4-pyrimidin-2-ylsulfanylphenyl)ethanamine
CID 55130165
5-chloro-2-(2,5-dichlorophenyl)sulfanylaniline
CID 29298573
1-[4-chloro-2-(2,5-dichlorophenyl)sulfanylphenyl]propan-2-amine
CID 114865881
(1R)-1-[3-chloro-4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]phenyl]ethanamine
CID 106923297
(1R)-1-[3-chloro-4-[(3-chloro-2-pyridinyl)sulfanyl]phenyl]ethanamine
CID 78992849
(2R)-1-(2,5-dichlorophenyl)sulfanylpropan-2-amine
CID 104889169
(1S)-1-[3-chloro-4-(3-methylbutylsulfanyl)phenyl]ethanamine
CID 107750903

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3-chloro-4-(2,5-dichlorophenyl)sulfanylphenyl]ethanamine?
The IUPAC name of (1S)-1-[3-chloro-4-(2,5-dichlorophenyl)sulfanylphenyl]ethanamine (CID 78944427) is (1S)-1-[3-chloro-4-(2,5-dichlorophenyl)sulfanylphenyl]ethanamine.
What is the SMILES notation for (1S)-1-[3-chloro-4-(2,5-dichlorophenyl)sulfanylphenyl]ethanamine?
The canonical SMILES for (1S)-1-[3-chloro-4-(2,5-dichlorophenyl)sulfanylphenyl]ethanamine is C[C@H](N)c1ccc(Sc2cc(Cl)ccc2Cl)c(Cl)c1.
What is the InChIKey of (1S)-1-[3-chloro-4-(2,5-dichlorophenyl)sulfanylphenyl]ethanamine?
The InChIKey is NQSXAGYGNUVIFO-QMMMGPOBSA-N. The full InChI is InChI=1S/C14H12Cl3NS/c1-8(18)9-2-5-13(12(17)6-9)19-14-7-10(15)3-4-11(14)16/h2-8H,18H2,1H3/t8-/m0/s1.
What are the key properties of (1S)-1-[3-chloro-4-(2,5-dichlorophenyl)sulfanylphenyl]ethanamine?
(1S)-1-[3-chloro-4-(2,5-dichlorophenyl)sulfanylphenyl]ethanamine has a molecular weight of 332.68 g/mol, XLogP of 5.82, 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-(2,5-dichlorophenyl)sulfanylphenyl]ethanamine is sourced from PubChem (CID 78944427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).