[3-[(3-chloro-2-pyridinyl)sulfanylmethyl]-2-fluorophenyl]methanamine

C13H12ClFN2S — CID 107118927

IUPAC[3-[(3-chloro-2-pyridinyl)sulfanylmethyl]-2-fluorophenyl]methanamine
SMILESNCc1cccc(CSc2ncccc2Cl)c1F
InChIInChI=1S/C13H12ClFN2S/c14-11-5-2-6-17-13(11)18-8-10-4-1-3-9(7-16)12(10)15/h1-6H,7-8,16H2
InChIKeyCPYZJYBVDZWURF-UHFFFAOYSA-N
MW282.77 g/mol
LogP3.63
Rot. Bonds4

About [3-[(3-chloro-2-pyridinyl)sulfanylmethyl]-2-fluorophenyl]methanamine

[3-[(3-chloro-2-pyridinyl)sulfanylmethyl]-2-fluorophenyl]methanamine (PubChem CID 107118927) has the molecular formula C13H12ClFN2S and a molecular weight of 282.77 g/mol. Its IUPAC name is [3-[(3-chloro-2-pyridinyl)sulfanylmethyl]-2-fluorophenyl]methanamine.

Molecular Properties

Compound Name[3-[(3-chloro-2-pyridinyl)sulfanylmethyl]-2-fluorophenyl]methanamine
PubChem CID107118927
Molecular FormulaC13H12ClFN2S
Molecular Weight282.77 g/mol
Exact Mass282.04
IUPAC Name[3-[(3-chloro-2-pyridinyl)sulfanylmethyl]-2-fluorophenyl]methanamine
SMILESNCc1cccc(CSc2ncccc2Cl)c1F
InChIInChI=1S/C13H12ClFN2S/c14-11-5-2-6-17-13(11)18-8-10-4-1-3-9(7-16)12(10)15/h1-6H,7-8,16H2
InChIKeyCPYZJYBVDZWURF-UHFFFAOYSA-N
XLogP3.63
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.77
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-2-[(2-chlorophenyl)methylsulfanyl]pyridine
CID 47152859
3-chloro-2-[(2-methylphenyl)methylsulfanyl]pyridine
CID 47129961
[3-[(2,5-dichlorophenyl)sulfanylmethyl]-2-fluorophenyl]methanamine
CID 107118876
3-chloro-2-[(3,4-difluorophenyl)methylsulfanyl]pyridine
CID 78846715
2-[(3-chloro-2-pyridinyl)sulfanylmethyl]-5-fluoro-N'-hydroxybenzenecarboximidamide
CID 77037069
[2-[(3-bromo-2-pyridinyl)sulfanylmethyl]-4-fluorophenyl]methanamine
CID 64765590
[4-[(3-bromo-2-pyridinyl)sulfanylmethyl]-3-chlorophenyl]methanamine
CID 102669152
3-[(3-amino-2-pyridinyl)sulfanylmethyl]-2-fluorobenzonitrile
CID 107118270
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]pyridin-3-amine
CID 43300706
[3-chloro-2-[(2-methylphenyl)methylsulfanyl]-4-pyridinyl]methanamine
CID 107061189
3-chloro-2-(2-chloroethylsulfanyl)pyridine
CID 43446290
2-[(3-chloro-2-pyridinyl)sulfanylmethyl]-6-nitrobenzoic acid
CID 104825249

Frequently Asked Questions

What is the IUPAC name of [3-[(3-chloro-2-pyridinyl)sulfanylmethyl]-2-fluorophenyl]methanamine?
The IUPAC name of [3-[(3-chloro-2-pyridinyl)sulfanylmethyl]-2-fluorophenyl]methanamine (CID 107118927) is [3-[(3-chloro-2-pyridinyl)sulfanylmethyl]-2-fluorophenyl]methanamine.
What is the SMILES notation for [3-[(3-chloro-2-pyridinyl)sulfanylmethyl]-2-fluorophenyl]methanamine?
The canonical SMILES for [3-[(3-chloro-2-pyridinyl)sulfanylmethyl]-2-fluorophenyl]methanamine is NCc1cccc(CSc2ncccc2Cl)c1F.
What is the InChIKey of [3-[(3-chloro-2-pyridinyl)sulfanylmethyl]-2-fluorophenyl]methanamine?
The InChIKey is CPYZJYBVDZWURF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClFN2S/c14-11-5-2-6-17-13(11)18-8-10-4-1-3-9(7-16)12(10)15/h1-6H,7-8,16H2.
What are the key properties of [3-[(3-chloro-2-pyridinyl)sulfanylmethyl]-2-fluorophenyl]methanamine?
[3-[(3-chloro-2-pyridinyl)sulfanylmethyl]-2-fluorophenyl]methanamine has a molecular weight of 282.77 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3-chloro-2-pyridinyl)sulfanylmethyl]-2-fluorophenyl]methanamine is sourced from PubChem (CID 107118927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).