(1S)-1-[4-[(3-chloro-2-pyridinyl)sulfanyl]-3-fluorophenyl]ethanamine

C13H12ClFN2S — CID 78992850

IUPAC(1S)-1-[4-[(3-chloro-2-pyridinyl)sulfanyl]-3-fluorophenyl]ethanamine
SMILESC[C@H](N)c1ccc(Sc2ncccc2Cl)c(F)c1
InChIInChI=1S/C13H12ClFN2S/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-/m0/s1
InChIKeyDTJRPEDGQWHUFO-QMMMGPOBSA-N
MW282.77 g/mol
LogP4.05
Rot. Bonds3

About (1S)-1-[4-[(3-chloro-2-pyridinyl)sulfanyl]-3-fluorophenyl]ethanamine

(1S)-1-[4-[(3-chloro-2-pyridinyl)sulfanyl]-3-fluorophenyl]ethanamine (PubChem CID 78992850) has the molecular formula C13H12ClFN2S and a molecular weight of 282.77 g/mol. Its IUPAC name is (1S)-1-[4-[(3-chloro-2-pyridinyl)sulfanyl]-3-fluorophenyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-[4-[(3-chloro-2-pyridinyl)sulfanyl]-3-fluorophenyl]ethanamine
PubChem CID78992850
Molecular FormulaC13H12ClFN2S
Molecular Weight282.77 g/mol
Exact Mass282.04
IUPAC Name(1S)-1-[4-[(3-chloro-2-pyridinyl)sulfanyl]-3-fluorophenyl]ethanamine
SMILESC[C@H](N)c1ccc(Sc2ncccc2Cl)c(F)c1
InChIInChI=1S/C13H12ClFN2S/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-/m0/s1
InChIKeyDTJRPEDGQWHUFO-QMMMGPOBSA-N
XLogP4.05
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.77
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S)-1-[4-[(3-chloro-2-pyridinyl)sulfanyl]-3-fluorophenyl]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

(1R)-1-[3-chloro-4-[(3-chloro-2-pyridinyl)sulfanyl]phenyl]ethanamine
CID 78992849
(1S)-1-[4-[(3-bromo-2-pyridinyl)sulfanyl]-3-fluorophenyl]ethanamine
CID 78992845
4-[(3-chloro-2-pyridinyl)sulfanyl]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 77024995
1-(3-chloro-4-pyrimidin-2-ylsulfanylphenyl)ethanamine
CID 55130165
2-[(3-chloro-2-pyridinyl)sulfanyl]-1-(3,4-difluorophenyl)ethanamine
CID 107525261
(1R)-1-[3-chloro-4-(2,4-difluorophenyl)sulfanylphenyl]ethanamine
CID 55184274
(1S)-1-(3-fluoro-4-pyrazin-2-ylsulfanylphenyl)ethanamine
CID 78943756
(1R)-1-(3-fluoro-4-pyrazin-2-ylsulfanylphenyl)ethanamine
CID 55247163
(1S)-1-[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-fluorophenyl]ethanamine
CID 78938915
(1R)-1-[4-(3-chloro-2-fluorophenoxy)-3-fluorophenyl]ethanamine
CID 104892667
(1R)-1-[4-(2,5-difluorophenyl)sulfanyl-3-fluorophenyl]ethanamine
CID 63370213
(1R)-1-(3-fluoro-4-naphthalen-2-ylsulfanylphenyl)ethanamine
CID 63533664

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[4-[(3-chloro-2-pyridinyl)sulfanyl]-3-fluorophenyl]ethanamine?
The IUPAC name of (1S)-1-[4-[(3-chloro-2-pyridinyl)sulfanyl]-3-fluorophenyl]ethanamine (CID 78992850) is (1S)-1-[4-[(3-chloro-2-pyridinyl)sulfanyl]-3-fluorophenyl]ethanamine.
What is the SMILES notation for (1S)-1-[4-[(3-chloro-2-pyridinyl)sulfanyl]-3-fluorophenyl]ethanamine?
The canonical SMILES for (1S)-1-[4-[(3-chloro-2-pyridinyl)sulfanyl]-3-fluorophenyl]ethanamine is C[C@H](N)c1ccc(Sc2ncccc2Cl)c(F)c1.
What is the InChIKey of (1S)-1-[4-[(3-chloro-2-pyridinyl)sulfanyl]-3-fluorophenyl]ethanamine?
The InChIKey is DTJRPEDGQWHUFO-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H12ClFN2S/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-/m0/s1.
What are the key properties of (1S)-1-[4-[(3-chloro-2-pyridinyl)sulfanyl]-3-fluorophenyl]ethanamine?
(1S)-1-[4-[(3-chloro-2-pyridinyl)sulfanyl]-3-fluorophenyl]ethanamine has a molecular weight of 282.77 g/mol, XLogP of 4.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[4-[(3-chloro-2-pyridinyl)sulfanyl]-3-fluorophenyl]ethanamine is sourced from PubChem (CID 78992850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).