(1S)-1-(2-methylsulfanyl-3-pyridinyl)prop-2-en-1-amine

C9H12N2S — CID 131048292

IUPAC(1S)-1-(2-methylsulfanyl-3-pyridinyl)prop-2-en-1-amine
SMILESC=C[C@H](N)c1cccnc1SC
InChIInChI=1S/C9H12N2S/c1-3-8(10)7-5-4-6-11-9(7)12-2/h3-6,8H,1,10H2,2H3/t8-/m0/s1
InChIKeyRBYLBIRWMMUPHX-QMMMGPOBSA-N
MW180.28 g/mol
LogP1.99
Rot. Bonds3

About (1S)-1-(2-methylsulfanyl-3-pyridinyl)prop-2-en-1-amine

(1S)-1-(2-methylsulfanyl-3-pyridinyl)prop-2-en-1-amine (PubChem CID 131048292) has the molecular formula C9H12N2S and a molecular weight of 180.28 g/mol. Its IUPAC name is (1S)-1-(2-methylsulfanyl-3-pyridinyl)prop-2-en-1-amine.

Molecular Properties

Compound Name(1S)-1-(2-methylsulfanyl-3-pyridinyl)prop-2-en-1-amine
PubChem CID131048292
Molecular FormulaC9H12N2S
Molecular Weight180.28 g/mol
Exact Mass180.07
IUPAC Name(1S)-1-(2-methylsulfanyl-3-pyridinyl)prop-2-en-1-amine
SMILESC=C[C@H](N)c1cccnc1SC
InChIInChI=1S/C9H12N2S/c1-3-8(10)7-5-4-6-11-9(7)12-2/h3-6,8H,1,10H2,2H3/t8-/m0/s1
InChIKeyRBYLBIRWMMUPHX-QMMMGPOBSA-N
XLogP1.99
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.28
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1S)-1-(2-methoxy-3-pyridinyl)prop-2-en-1-amine
CID 131218927
ethane;3-ethenyl-2-methylsulfanylpyridine
CID 157029026
3-(2-methylsulfanyl-3-pyridinyl)butanoic acid
CID 84781865
(1S)-1-(3-ethenyl-2-pyridinyl)prop-2-en-1-amine
CID 74891761
2-[(1R)-1-aminoprop-2-enyl]phenol
CID 55278919
(1R)-1-(2-chloro-3-fluorophenyl)prop-2-en-1-amine;hydrochloride
CID 171203034
(1S)-1-(2-methoxyphenyl)prop-2-en-1-amine
CID 124509135
(1S)-1-[2-(2,4-dimethylphenyl)sulfanyl-3-pyridinyl]ethanamine
CID 114056813
(1R)-1-quinolin-4-ylprop-2-en-1-amine;hydrochloride
CID 171216982
(1R)-1-(2,3-difluorophenyl)prop-2-en-1-amine;hydrochloride
CID 171204130
1-(2-methoxy-3-pyridinyl)prop-2-enylhydrazine
CID 105318001
(1S)-1-(3-chloro-2-methoxyphenyl)prop-2-en-1-amine
CID 55270391

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2-methylsulfanyl-3-pyridinyl)prop-2-en-1-amine?
The IUPAC name of (1S)-1-(2-methylsulfanyl-3-pyridinyl)prop-2-en-1-amine (CID 131048292) is (1S)-1-(2-methylsulfanyl-3-pyridinyl)prop-2-en-1-amine.
What is the SMILES notation for (1S)-1-(2-methylsulfanyl-3-pyridinyl)prop-2-en-1-amine?
The canonical SMILES for (1S)-1-(2-methylsulfanyl-3-pyridinyl)prop-2-en-1-amine is C=C[C@H](N)c1cccnc1SC.
What is the InChIKey of (1S)-1-(2-methylsulfanyl-3-pyridinyl)prop-2-en-1-amine?
The InChIKey is RBYLBIRWMMUPHX-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H12N2S/c1-3-8(10)7-5-4-6-11-9(7)12-2/h3-6,8H,1,10H2,2H3/t8-/m0/s1.
What are the key properties of (1S)-1-(2-methylsulfanyl-3-pyridinyl)prop-2-en-1-amine?
(1S)-1-(2-methylsulfanyl-3-pyridinyl)prop-2-en-1-amine has a molecular weight of 180.28 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(2-methylsulfanyl-3-pyridinyl)prop-2-en-1-amine is sourced from PubChem (CID 131048292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).