3-benzyl-6-methyl-4-sulfanylidene-1,3-benzoxazin-2-one

C16H13NO2S — CID 46838385

IUPAC3-benzyl-6-methyl-4-sulfanylidene-1,3-benzoxazin-2-one
SMILESCc1ccc2oc(=O)n(Cc3ccccc3)c(=S)c2c1
InChIInChI=1S/C16H13NO2S/c1-11-7-8-14-13(9-11)15(20)17(16(18)19-14)10-12-5-3-2-4-6-12/h2-9H,10H2,1H3
InChIKeySQMPAHYSYKZTMV-UHFFFAOYSA-N
MW283.35 g/mol
LogP3.68
Rot. Bonds2

About 3-benzyl-6-methyl-4-sulfanylidene-1,3-benzoxazin-2-one

3-benzyl-6-methyl-4-sulfanylidene-1,3-benzoxazin-2-one (PubChem CID 46838385) has the molecular formula C16H13NO2S and a molecular weight of 283.35 g/mol. Its IUPAC name is 3-benzyl-6-methyl-4-sulfanylidene-1,3-benzoxazin-2-one.

Molecular Properties

Compound Name3-benzyl-6-methyl-4-sulfanylidene-1,3-benzoxazin-2-one
PubChem CID46838385
Molecular FormulaC16H13NO2S
Molecular Weight283.35 g/mol
Exact Mass283.07
IUPAC Name3-benzyl-6-methyl-4-sulfanylidene-1,3-benzoxazin-2-one
SMILESCc1ccc2oc(=O)n(Cc3ccccc3)c(=S)c2c1
InChIInChI=1S/C16H13NO2S/c1-11-7-8-14-13(9-11)15(20)17(16(18)19-14)10-12-5-3-2-4-6-12/h2-9H,10H2,1H3
InChIKeySQMPAHYSYKZTMV-UHFFFAOYSA-N
XLogP3.68
TPSA35.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 3-benzyl-6-methyl-4-sulfanylidene-1,3-benzoxazin-2-one?
The IUPAC name of 3-benzyl-6-methyl-4-sulfanylidene-1,3-benzoxazin-2-one (CID 46838385) is 3-benzyl-6-methyl-4-sulfanylidene-1,3-benzoxazin-2-one.
What is the SMILES notation for 3-benzyl-6-methyl-4-sulfanylidene-1,3-benzoxazin-2-one?
The canonical SMILES for 3-benzyl-6-methyl-4-sulfanylidene-1,3-benzoxazin-2-one is Cc1ccc2oc(=O)n(Cc3ccccc3)c(=S)c2c1.
What is the InChIKey of 3-benzyl-6-methyl-4-sulfanylidene-1,3-benzoxazin-2-one?
The InChIKey is SQMPAHYSYKZTMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO2S/c1-11-7-8-14-13(9-11)15(20)17(16(18)19-14)10-12-5-3-2-4-6-12/h2-9H,10H2,1H3.
What are the key properties of 3-benzyl-6-methyl-4-sulfanylidene-1,3-benzoxazin-2-one?
3-benzyl-6-methyl-4-sulfanylidene-1,3-benzoxazin-2-one has a molecular weight of 283.35 g/mol, XLogP of 3.68, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-6-methyl-4-sulfanylidene-1,3-benzoxazin-2-one is sourced from PubChem (CID 46838385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).