1-benzyl-4-sulfanylidenepyridin-2-one

C12H11NOS — CID 21284302

IUPAC1-benzyl-4-sulfanylidenepyridin-2-one
SMILESO=C1CC(=S)C=CN1Cc1ccccc1
InChIInChI=1S/C12H11NOS/c14-12-8-11(15)6-7-13(12)9-10-4-2-1-3-5-10/h1-7H,8-9H2
InChIKeyCCDHMRFOUXJHOV-UHFFFAOYSA-N
MW217.29 g/mol
LogP2.30
Rot. Bonds2

About 1-benzyl-4-sulfanylidenepyridin-2-one

1-benzyl-4-sulfanylidenepyridin-2-one (PubChem CID 21284302) has the molecular formula C12H11NOS and a molecular weight of 217.29 g/mol. Its IUPAC name is 1-benzyl-4-sulfanylidenepyridin-2-one.

Molecular Properties

Compound Name1-benzyl-4-sulfanylidenepyridin-2-one
PubChem CID21284302
Molecular FormulaC12H11NOS
Molecular Weight217.29 g/mol
Exact Mass217.06
IUPAC Name1-benzyl-4-sulfanylidenepyridin-2-one
SMILESO=C1CC(=S)C=CN1Cc1ccccc1
InChIInChI=1S/C12H11NOS/c14-12-8-11(15)6-7-13(12)9-10-4-2-1-3-5-10/h1-7H,8-9H2
InChIKeyCCDHMRFOUXJHOV-UHFFFAOYSA-N
XLogP2.30
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.29
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-sulfanylidenepyridin-2-one?
The IUPAC name of 1-benzyl-4-sulfanylidenepyridin-2-one (CID 21284302) is 1-benzyl-4-sulfanylidenepyridin-2-one.
What is the SMILES notation for 1-benzyl-4-sulfanylidenepyridin-2-one?
The canonical SMILES for 1-benzyl-4-sulfanylidenepyridin-2-one is O=C1CC(=S)C=CN1Cc1ccccc1.
What is the InChIKey of 1-benzyl-4-sulfanylidenepyridin-2-one?
The InChIKey is CCDHMRFOUXJHOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NOS/c14-12-8-11(15)6-7-13(12)9-10-4-2-1-3-5-10/h1-7H,8-9H2.
What are the key properties of 1-benzyl-4-sulfanylidenepyridin-2-one?
1-benzyl-4-sulfanylidenepyridin-2-one has a molecular weight of 217.29 g/mol, XLogP of 2.30, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-sulfanylidenepyridin-2-one is sourced from PubChem (CID 21284302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).