6-[(1Z)-buta-1,3-dienyl]-5-ethenyl-1-methyl-3,4-dihydropyridin-2-one;ethane;methanethiol

C17H31NOS — CID 143228246

IUPAC6-[(1Z)-buta-1,3-dienyl]-5-ethenyl-1-methyl-3,4-dihydropyridin-2-one;ethane;methanethiol
SMILESC=C/C=C\C1=C(C=C)CCC(=O)N1C.CC.CC.CS
InChIInChI=1S/C12H15NO.2C2H6.CH4S/c1-4-6-7-11-10(5-2)8-9-12(14)13(11)3;3*1-2/h4-7H,1-2,8-9H2,3H3;2*1-2H3;2H,1H3/b7-6-;;;
InChIKeyUFHVRRDRVCGDKX-YYFHNNNUSA-N
MW297.51 g/mol
LogP5.02
Rot. Bonds3

About 6-[(1Z)-buta-1,3-dienyl]-5-ethenyl-1-methyl-3,4-dihydropyridin-2-one;ethane;methanethiol

6-[(1Z)-buta-1,3-dienyl]-5-ethenyl-1-methyl-3,4-dihydropyridin-2-one;ethane;methanethiol (PubChem CID 143228246) has the molecular formula C17H31NOS and a molecular weight of 297.51 g/mol. Its IUPAC name is 6-[(1Z)-buta-1,3-dienyl]-5-ethenyl-1-methyl-3,4-dihydropyridin-2-one;ethane;methanethiol.

Molecular Properties

Compound Name6-[(1Z)-buta-1,3-dienyl]-5-ethenyl-1-methyl-3,4-dihydropyridin-2-one;ethane;methanethiol
PubChem CID143228246
Molecular FormulaC17H31NOS
Molecular Weight297.51 g/mol
Exact Mass297.21
IUPAC Name6-[(1Z)-buta-1,3-dienyl]-5-ethenyl-1-methyl-3,4-dihydropyridin-2-one;ethane;methanethiol
SMILESC=C/C=C\C1=C(C=C)CCC(=O)N1C.CC.CC.CS
InChIInChI=1S/C12H15NO.2C2H6.CH4S/c1-4-6-7-11-10(5-2)8-9-12(14)13(11)3;3*1-2/h4-7H,1-2,8-9H2,3H3;2*1-2H3;2H,1H3/b7-6-;;;
InChIKeyUFHVRRDRVCGDKX-YYFHNNNUSA-N
XLogP5.02
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500297.51
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(1Z)-buta-1,3-dienyl]-5-ethenyl-1-methyl-3,4-dihydropyridin-2-one;ethane;methanethiol?
The IUPAC name of 6-[(1Z)-buta-1,3-dienyl]-5-ethenyl-1-methyl-3,4-dihydropyridin-2-one;ethane;methanethiol (CID 143228246) is 6-[(1Z)-buta-1,3-dienyl]-5-ethenyl-1-methyl-3,4-dihydropyridin-2-one;ethane;methanethiol.
What is the SMILES notation for 6-[(1Z)-buta-1,3-dienyl]-5-ethenyl-1-methyl-3,4-dihydropyridin-2-one;ethane;methanethiol?
The canonical SMILES for 6-[(1Z)-buta-1,3-dienyl]-5-ethenyl-1-methyl-3,4-dihydropyridin-2-one;ethane;methanethiol is C=C/C=C\C1=C(C=C)CCC(=O)N1C.CC.CC.CS.
What is the InChIKey of 6-[(1Z)-buta-1,3-dienyl]-5-ethenyl-1-methyl-3,4-dihydropyridin-2-one;ethane;methanethiol?
The InChIKey is UFHVRRDRVCGDKX-YYFHNNNUSA-N. The full InChI is InChI=1S/C12H15NO.2C2H6.CH4S/c1-4-6-7-11-10(5-2)8-9-12(14)13(11)3;3*1-2/h4-7H,1-2,8-9H2,3H3;2*1-2H3;2H,1H3/b7-6-;;;.
What are the key properties of 6-[(1Z)-buta-1,3-dienyl]-5-ethenyl-1-methyl-3,4-dihydropyridin-2-one;ethane;methanethiol?
6-[(1Z)-buta-1,3-dienyl]-5-ethenyl-1-methyl-3,4-dihydropyridin-2-one;ethane;methanethiol has a molecular weight of 297.51 g/mol, XLogP of 5.02, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1Z)-buta-1,3-dienyl]-5-ethenyl-1-methyl-3,4-dihydropyridin-2-one;ethane;methanethiol is sourced from PubChem (CID 143228246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).