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

C8H5NO2S — CID 3038016

IUPAC2-sulfanylidene-1,3-benzoxazin-4-one
SMILESO=c1[nH]c(=S)oc2ccccc12
InChIInChI=1S/C8H5NO2S/c10-7-5-3-1-2-4-6(5)11-8(12)9-7/h1-4H,(H,9,10,12)
InChIKeyXCNLSOGMJQILRA-UHFFFAOYSA-N
MW179.20 g/mol
LogP1.85
Rot. Bonds

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

2-sulfanylidene-1,3-benzoxazin-4-one (PubChem CID 3038016) has the molecular formula C8H5NO2S and a molecular weight of 179.20 g/mol. Its IUPAC name is 2-sulfanylidene-1,3-benzoxazin-4-one.

Molecular Properties

Compound Name2-sulfanylidene-1,3-benzoxazin-4-one
PubChem CID3038016
Molecular FormulaC8H5NO2S
Molecular Weight179.20 g/mol
Exact Mass179.00
IUPAC Name2-sulfanylidene-1,3-benzoxazin-4-one
SMILESO=c1[nH]c(=S)oc2ccccc12
InChIInChI=1S/C8H5NO2S/c10-7-5-3-1-2-4-6(5)11-8(12)9-7/h1-4H,(H,9,10,12)
InChIKeyXCNLSOGMJQILRA-UHFFFAOYSA-N
XLogP1.85
TPSA46.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.20
LogP ≤ 51.85
H-Bond Donors ≤ 51
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 2-sulfanylidene-1,3-benzoxazin-4-one?
The IUPAC name of 2-sulfanylidene-1,3-benzoxazin-4-one (CID 3038016) is 2-sulfanylidene-1,3-benzoxazin-4-one.
What is the SMILES notation for 2-sulfanylidene-1,3-benzoxazin-4-one?
The canonical SMILES for 2-sulfanylidene-1,3-benzoxazin-4-one is O=c1[nH]c(=S)oc2ccccc12.
What is the InChIKey of 2-sulfanylidene-1,3-benzoxazin-4-one?
The InChIKey is XCNLSOGMJQILRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5NO2S/c10-7-5-3-1-2-4-6(5)11-8(12)9-7/h1-4H,(H,9,10,12).
What are the key properties of 2-sulfanylidene-1,3-benzoxazin-4-one?
2-sulfanylidene-1,3-benzoxazin-4-one has a molecular weight of 179.20 g/mol, XLogP of 1.85, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanylidene-1,3-benzoxazin-4-one is sourced from PubChem (CID 3038016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).