5-methyl-3-[(4-methylphenyl)methyl]-4-sulfanylidene-1,3-oxazolidin-2-one

C12H13NO2S — CID 102188088

IUPAC5-methyl-3-[(4-methylphenyl)methyl]-4-sulfanylidene-1,3-oxazolidin-2-one
SMILESCc1ccc(CN2C(=O)OC(C)C2=S)cc1
InChIInChI=1S/C12H13NO2S/c1-8-3-5-10(6-4-8)7-13-11(16)9(2)15-12(13)14/h3-6,9H,7H2,1-2H3
InChIKeyXZABHGCSTLDHFR-UHFFFAOYSA-N
MW235.31 g/mol
LogP2.66
Rot. Bonds2

About 5-methyl-3-[(4-methylphenyl)methyl]-4-sulfanylidene-1,3-oxazolidin-2-one

5-methyl-3-[(4-methylphenyl)methyl]-4-sulfanylidene-1,3-oxazolidin-2-one (PubChem CID 102188088) has the molecular formula C12H13NO2S and a molecular weight of 235.31 g/mol. Its IUPAC name is 5-methyl-3-[(4-methylphenyl)methyl]-4-sulfanylidene-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name5-methyl-3-[(4-methylphenyl)methyl]-4-sulfanylidene-1,3-oxazolidin-2-one
PubChem CID102188088
Molecular FormulaC12H13NO2S
Molecular Weight235.31 g/mol
Exact Mass235.07
IUPAC Name5-methyl-3-[(4-methylphenyl)methyl]-4-sulfanylidene-1,3-oxazolidin-2-one
SMILESCc1ccc(CN2C(=O)OC(C)C2=S)cc1
InChIInChI=1S/C12H13NO2S/c1-8-3-5-10(6-4-8)7-13-11(16)9(2)15-12(13)14/h3-6,9H,7H2,1-2H3
InChIKeyXZABHGCSTLDHFR-UHFFFAOYSA-N
XLogP2.66
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[(4-methylphenyl)methyl]-4-sulfanylidene-1,3-oxazolidin-2-one?
The IUPAC name of 5-methyl-3-[(4-methylphenyl)methyl]-4-sulfanylidene-1,3-oxazolidin-2-one (CID 102188088) is 5-methyl-3-[(4-methylphenyl)methyl]-4-sulfanylidene-1,3-oxazolidin-2-one.
What is the SMILES notation for 5-methyl-3-[(4-methylphenyl)methyl]-4-sulfanylidene-1,3-oxazolidin-2-one?
The canonical SMILES for 5-methyl-3-[(4-methylphenyl)methyl]-4-sulfanylidene-1,3-oxazolidin-2-one is Cc1ccc(CN2C(=O)OC(C)C2=S)cc1.
What is the InChIKey of 5-methyl-3-[(4-methylphenyl)methyl]-4-sulfanylidene-1,3-oxazolidin-2-one?
The InChIKey is XZABHGCSTLDHFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2S/c1-8-3-5-10(6-4-8)7-13-11(16)9(2)15-12(13)14/h3-6,9H,7H2,1-2H3.
What are the key properties of 5-methyl-3-[(4-methylphenyl)methyl]-4-sulfanylidene-1,3-oxazolidin-2-one?
5-methyl-3-[(4-methylphenyl)methyl]-4-sulfanylidene-1,3-oxazolidin-2-one has a molecular weight of 235.31 g/mol, XLogP of 2.66, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[(4-methylphenyl)methyl]-4-sulfanylidene-1,3-oxazolidin-2-one is sourced from PubChem (CID 102188088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).