methane;3-(2-methylsulfanylethylamino)-1-pyridin-3-ylpropan-1-one

C12H20N2OS — CID 157369105

IUPACmethane;3-(2-methylsulfanylethylamino)-1-pyridin-3-ylpropan-1-one
SMILESC.CSCCNCCC(=O)c1cccnc1
InChIInChI=1S/C11H16N2OS.CH4/c1-15-8-7-12-6-4-11(14)10-3-2-5-13-9-10;/h2-3,5,9,12H,4,6-8H2,1H3;1H4
InChIKeyBJNRLNOYGCSJTN-UHFFFAOYSA-N
MW240.37 g/mol
LogP2.24
Rot. Bonds7

About methane;3-(2-methylsulfanylethylamino)-1-pyridin-3-ylpropan-1-one

methane;3-(2-methylsulfanylethylamino)-1-pyridin-3-ylpropan-1-one (PubChem CID 157369105) has the molecular formula C12H20N2OS and a molecular weight of 240.37 g/mol. Its IUPAC name is methane;3-(2-methylsulfanylethylamino)-1-pyridin-3-ylpropan-1-one.

Molecular Properties

Compound Namemethane;3-(2-methylsulfanylethylamino)-1-pyridin-3-ylpropan-1-one
PubChem CID157369105
Molecular FormulaC12H20N2OS
Molecular Weight240.37 g/mol
Exact Mass240.13
IUPAC Namemethane;3-(2-methylsulfanylethylamino)-1-pyridin-3-ylpropan-1-one
SMILESC.CSCCNCCC(=O)c1cccnc1
InChIInChI=1S/C11H16N2OS.CH4/c1-15-8-7-12-6-4-11(14)10-3-2-5-13-9-10;/h2-3,5,9,12H,4,6-8H2,1H3;1H4
InChIKeyBJNRLNOYGCSJTN-UHFFFAOYSA-N
XLogP2.24
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.37
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-oxo-4-pyridin-3-ylbutanoate
CID 15913004
1-pyridin-3-ylpentan-1-one
CID 12648543
1-pyridin-3-ylundecan-1-one
CID 19756112
3-(2-chloroanilino)-1-pyridin-3-ylpropan-1-one
CID 146590885
1-(4-methylphenyl)-3-(pyridin-3-ylmethylamino)propan-1-one
CID 94270981
3-oxo-3-pyridin-3-ylpropanoyl chloride
CID 23438608
7,7-dimethyl-1-pyridin-3-yloctane-1,6-dione
CID 157216244
N-(2-methylsulfonylethyl)-4-oxo-4-pyridin-3-ylbutanamide
CID 110612486
2-pyridin-3-ylpent-1-en-3-one
CID 155931297
CID 172748531
CID 172748531
2-tert-butylsulfanyl-1-pyridin-3-ylethanone
CID 65133934
4,4,4-trifluoro-1-pyridin-3-ylbutane-1,3-dione;hydrochloride
CID 163330137

Frequently Asked Questions

What is the IUPAC name of methane;3-(2-methylsulfanylethylamino)-1-pyridin-3-ylpropan-1-one?
The IUPAC name of methane;3-(2-methylsulfanylethylamino)-1-pyridin-3-ylpropan-1-one (CID 157369105) is methane;3-(2-methylsulfanylethylamino)-1-pyridin-3-ylpropan-1-one.
What is the SMILES notation for methane;3-(2-methylsulfanylethylamino)-1-pyridin-3-ylpropan-1-one?
The canonical SMILES for methane;3-(2-methylsulfanylethylamino)-1-pyridin-3-ylpropan-1-one is C.CSCCNCCC(=O)c1cccnc1.
What is the InChIKey of methane;3-(2-methylsulfanylethylamino)-1-pyridin-3-ylpropan-1-one?
The InChIKey is BJNRLNOYGCSJTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2OS.CH4/c1-15-8-7-12-6-4-11(14)10-3-2-5-13-9-10;/h2-3,5,9,12H,4,6-8H2,1H3;1H4.
What are the key properties of methane;3-(2-methylsulfanylethylamino)-1-pyridin-3-ylpropan-1-one?
methane;3-(2-methylsulfanylethylamino)-1-pyridin-3-ylpropan-1-one has a molecular weight of 240.37 g/mol, XLogP of 2.24, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methane;3-(2-methylsulfanylethylamino)-1-pyridin-3-ylpropan-1-one is sourced from PubChem (CID 157369105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).