(1S)-1-[5-(3-methylphenyl)sulfanyl-2-pyridinyl]propan-1-amine

C15H18N2S — CID 113355234

IUPAC(1S)-1-[5-(3-methylphenyl)sulfanyl-2-pyridinyl]propan-1-amine
SMILESCC[C@H](N)c1ccc(Sc2cccc(C)c2)cn1
InChIInChI=1S/C15H18N2S/c1-3-14(16)15-8-7-13(10-17-15)18-12-6-4-5-11(2)9-12/h4-10,14H,3,16H2,1-2H3/t14-/m0/s1
InChIKeyBOOLQMFUSOOFRJ-AWEZNQCLSA-N
MW258.39 g/mol
LogP3.95
Rot. Bonds4

About (1S)-1-[5-(3-methylphenyl)sulfanyl-2-pyridinyl]propan-1-amine

(1S)-1-[5-(3-methylphenyl)sulfanyl-2-pyridinyl]propan-1-amine (PubChem CID 113355234) has the molecular formula C15H18N2S and a molecular weight of 258.39 g/mol. Its IUPAC name is (1S)-1-[5-(3-methylphenyl)sulfanyl-2-pyridinyl]propan-1-amine.

Molecular Properties

Compound Name(1S)-1-[5-(3-methylphenyl)sulfanyl-2-pyridinyl]propan-1-amine
PubChem CID113355234
Molecular FormulaC15H18N2S
Molecular Weight258.39 g/mol
Exact Mass258.12
IUPAC Name(1S)-1-[5-(3-methylphenyl)sulfanyl-2-pyridinyl]propan-1-amine
SMILESCC[C@H](N)c1ccc(Sc2cccc(C)c2)cn1
InChIInChI=1S/C15H18N2S/c1-3-14(16)15-8-7-13(10-17-15)18-12-6-4-5-11(2)9-12/h4-10,14H,3,16H2,1-2H3/t14-/m0/s1
InChIKeyBOOLQMFUSOOFRJ-AWEZNQCLSA-N
XLogP3.95
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.39
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[5-(3-methylphenyl)sulfanyl-2-pyridinyl]propan-1-amine?
The IUPAC name of (1S)-1-[5-(3-methylphenyl)sulfanyl-2-pyridinyl]propan-1-amine (CID 113355234) is (1S)-1-[5-(3-methylphenyl)sulfanyl-2-pyridinyl]propan-1-amine.
What is the SMILES notation for (1S)-1-[5-(3-methylphenyl)sulfanyl-2-pyridinyl]propan-1-amine?
The canonical SMILES for (1S)-1-[5-(3-methylphenyl)sulfanyl-2-pyridinyl]propan-1-amine is CC[C@H](N)c1ccc(Sc2cccc(C)c2)cn1.
What is the InChIKey of (1S)-1-[5-(3-methylphenyl)sulfanyl-2-pyridinyl]propan-1-amine?
The InChIKey is BOOLQMFUSOOFRJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H18N2S/c1-3-14(16)15-8-7-13(10-17-15)18-12-6-4-5-11(2)9-12/h4-10,14H,3,16H2,1-2H3/t14-/m0/s1.
What are the key properties of (1S)-1-[5-(3-methylphenyl)sulfanyl-2-pyridinyl]propan-1-amine?
(1S)-1-[5-(3-methylphenyl)sulfanyl-2-pyridinyl]propan-1-amine has a molecular weight of 258.39 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[5-(3-methylphenyl)sulfanyl-2-pyridinyl]propan-1-amine is sourced from PubChem (CID 113355234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).