(1R)-1-[3-chloro-4-[(3-chloro-2-pyridinyl)sulfanyl]phenyl]ethanamine

C13H12Cl2N2S — CID 78992849

IUPAC(1R)-1-[3-chloro-4-[(3-chloro-2-pyridinyl)sulfanyl]phenyl]ethanamine
SMILESC[C@@H](N)c1ccc(Sc2ncccc2Cl)c(Cl)c1
InChIInChI=1S/C13H12Cl2N2S/c1-8(16)9-4-5-12(11(15)7-9)18-13-10(14)3-2-6-17-13/h2-8H,16H2,1H3/t8-/m1/s1
InChIKeyVUOCSQSJUPRBEB-MRVPVSSYSA-N
MW299.23 g/mol
LogP4.56
Rot. Bonds3

About (1R)-1-[3-chloro-4-[(3-chloro-2-pyridinyl)sulfanyl]phenyl]ethanamine

(1R)-1-[3-chloro-4-[(3-chloro-2-pyridinyl)sulfanyl]phenyl]ethanamine (PubChem CID 78992849) has the molecular formula C13H12Cl2N2S and a molecular weight of 299.23 g/mol. Its IUPAC name is (1R)-1-[3-chloro-4-[(3-chloro-2-pyridinyl)sulfanyl]phenyl]ethanamine.

Molecular Properties

Compound Name(1R)-1-[3-chloro-4-[(3-chloro-2-pyridinyl)sulfanyl]phenyl]ethanamine
PubChem CID78992849
Molecular FormulaC13H12Cl2N2S
Molecular Weight299.23 g/mol
Exact Mass298.01
IUPAC Name(1R)-1-[3-chloro-4-[(3-chloro-2-pyridinyl)sulfanyl]phenyl]ethanamine
SMILESC[C@@H](N)c1ccc(Sc2ncccc2Cl)c(Cl)c1
InChIInChI=1S/C13H12Cl2N2S/c1-8(16)9-4-5-12(11(15)7-9)18-13-10(14)3-2-6-17-13/h2-8H,16H2,1H3/t8-/m1/s1
InChIKeyVUOCSQSJUPRBEB-MRVPVSSYSA-N
XLogP4.56
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.23
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1S)-1-[4-[(3-chloro-2-pyridinyl)sulfanyl]-3-fluorophenyl]ethanamine
CID 78992850
1-(3-chloro-4-pyrimidin-2-ylsulfanylphenyl)ethanamine
CID 55130165
1-[3-chloro-4-(1,3-thiazol-2-ylsulfanyl)phenyl]ethanamine
CID 62912969
(1S)-1-[3-chloro-4-(4-propan-2-ylphenyl)sulfanylphenyl]ethanamine
CID 78944443
(1S)-1-[4-[(3-bromo-2-pyridinyl)sulfanyl]-3-fluorophenyl]ethanamine
CID 78992845
(1R)-1-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]ethanamine
CID 63532454
(1S)-1-[3-chloro-4-(2,5-dichlorophenyl)sulfanylphenyl]ethanamine
CID 78944427
(1S)-1-[3-chloro-4-(2,4-dimethylphenyl)sulfanylphenyl]ethanamine
CID 78944451
1-[4-[(3-bromo-2-pyridinyl)sulfanyl]-3-chlorophenyl]propan-2-amine
CID 81160448
(1R)-1-[3-chloro-4-(2,4-difluorophenyl)sulfanylphenyl]ethanamine
CID 55184274
1-[3-chloro-4-(2,5-dimethylphenyl)sulfanylphenyl]ethanamine
CID 63532150
1-[3-chloro-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]ethanamine
CID 62911755

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[3-chloro-4-[(3-chloro-2-pyridinyl)sulfanyl]phenyl]ethanamine?
The IUPAC name of (1R)-1-[3-chloro-4-[(3-chloro-2-pyridinyl)sulfanyl]phenyl]ethanamine (CID 78992849) is (1R)-1-[3-chloro-4-[(3-chloro-2-pyridinyl)sulfanyl]phenyl]ethanamine.
What is the SMILES notation for (1R)-1-[3-chloro-4-[(3-chloro-2-pyridinyl)sulfanyl]phenyl]ethanamine?
The canonical SMILES for (1R)-1-[3-chloro-4-[(3-chloro-2-pyridinyl)sulfanyl]phenyl]ethanamine is C[C@@H](N)c1ccc(Sc2ncccc2Cl)c(Cl)c1.
What is the InChIKey of (1R)-1-[3-chloro-4-[(3-chloro-2-pyridinyl)sulfanyl]phenyl]ethanamine?
The InChIKey is VUOCSQSJUPRBEB-MRVPVSSYSA-N. The full InChI is InChI=1S/C13H12Cl2N2S/c1-8(16)9-4-5-12(11(15)7-9)18-13-10(14)3-2-6-17-13/h2-8H,16H2,1H3/t8-/m1/s1.
What are the key properties of (1R)-1-[3-chloro-4-[(3-chloro-2-pyridinyl)sulfanyl]phenyl]ethanamine?
(1R)-1-[3-chloro-4-[(3-chloro-2-pyridinyl)sulfanyl]phenyl]ethanamine has a molecular weight of 299.23 g/mol, XLogP of 4.56, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[3-chloro-4-[(3-chloro-2-pyridinyl)sulfanyl]phenyl]ethanamine is sourced from PubChem (CID 78992849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).