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

C15H11NO2S — CID 46838382

IUPAC3-benzyl-4-sulfanylidene-1,3-benzoxazin-2-one
SMILESO=c1oc2ccccc2c(=S)n1Cc1ccccc1
InChIInChI=1S/C15H11NO2S/c17-15-16(10-11-6-2-1-3-7-11)14(19)12-8-4-5-9-13(12)18-15/h1-9H,10H2
InChIKeyUQCAOGFUSCTSMS-UHFFFAOYSA-N
MW269.33 g/mol
LogP3.37
Rot. Bonds2

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

3-benzyl-4-sulfanylidene-1,3-benzoxazin-2-one (PubChem CID 46838382) has the molecular formula C15H11NO2S and a molecular weight of 269.33 g/mol. Its IUPAC name is 3-benzyl-4-sulfanylidene-1,3-benzoxazin-2-one.

Molecular Properties

Compound Name3-benzyl-4-sulfanylidene-1,3-benzoxazin-2-one
PubChem CID46838382
Molecular FormulaC15H11NO2S
Molecular Weight269.33 g/mol
Exact Mass269.05
IUPAC Name3-benzyl-4-sulfanylidene-1,3-benzoxazin-2-one
SMILESO=c1oc2ccccc2c(=S)n1Cc1ccccc1
InChIInChI=1S/C15H11NO2S/c17-15-16(10-11-6-2-1-3-7-11)14(19)12-8-4-5-9-13(12)18-15/h1-9H,10H2
InChIKeyUQCAOGFUSCTSMS-UHFFFAOYSA-N
XLogP3.37
TPSA35.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.33
LogP ≤ 53.37
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-4-sulfanylidene-1,3-benzoxazin-2-one?
The IUPAC name of 3-benzyl-4-sulfanylidene-1,3-benzoxazin-2-one (CID 46838382) is 3-benzyl-4-sulfanylidene-1,3-benzoxazin-2-one.
What is the SMILES notation for 3-benzyl-4-sulfanylidene-1,3-benzoxazin-2-one?
The canonical SMILES for 3-benzyl-4-sulfanylidene-1,3-benzoxazin-2-one is O=c1oc2ccccc2c(=S)n1Cc1ccccc1.
What is the InChIKey of 3-benzyl-4-sulfanylidene-1,3-benzoxazin-2-one?
The InChIKey is UQCAOGFUSCTSMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO2S/c17-15-16(10-11-6-2-1-3-7-11)14(19)12-8-4-5-9-13(12)18-15/h1-9H,10H2.
What are the key properties of 3-benzyl-4-sulfanylidene-1,3-benzoxazin-2-one?
3-benzyl-4-sulfanylidene-1,3-benzoxazin-2-one has a molecular weight of 269.33 g/mol, XLogP of 3.37, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4-sulfanylidene-1,3-benzoxazin-2-one is sourced from PubChem (CID 46838382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).