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

C8H5NO3S — CID 11446889

IUPAC7-hydroxy-2-sulfanylidene-1,3-benzoxazin-4-one
SMILESO=c1[nH]c(=S)oc2cc(O)ccc12
InChIInChI=1S/C8H5NO3S/c10-4-1-2-5-6(3-4)12-8(13)9-7(5)11/h1-3,10H,(H,9,11,13)
InChIKeyPLMBOAIOWHYHOL-UHFFFAOYSA-N
MW195.20 g/mol
LogP1.56
Rot. Bonds

About 7-hydroxy-2-sulfanylidene-1,3-benzoxazin-4-one

7-hydroxy-2-sulfanylidene-1,3-benzoxazin-4-one (PubChem CID 11446889) has the molecular formula C8H5NO3S and a molecular weight of 195.20 g/mol. Its IUPAC name is 7-hydroxy-2-sulfanylidene-1,3-benzoxazin-4-one.

Molecular Properties

Compound Name7-hydroxy-2-sulfanylidene-1,3-benzoxazin-4-one
PubChem CID11446889
Molecular FormulaC8H5NO3S
Molecular Weight195.20 g/mol
Exact Mass195.00
IUPAC Name7-hydroxy-2-sulfanylidene-1,3-benzoxazin-4-one
SMILESO=c1[nH]c(=S)oc2cc(O)ccc12
InChIInChI=1S/C8H5NO3S/c10-4-1-2-5-6(3-4)12-8(13)9-7(5)11/h1-3,10H,(H,9,11,13)
InChIKeyPLMBOAIOWHYHOL-UHFFFAOYSA-N
XLogP1.56
TPSA66.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.20
LogP ≤ 51.56
H-Bond Donors ≤ 52
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 7-hydroxy-2-sulfanylidene-1,3-benzoxazin-4-one?
The IUPAC name of 7-hydroxy-2-sulfanylidene-1,3-benzoxazin-4-one (CID 11446889) is 7-hydroxy-2-sulfanylidene-1,3-benzoxazin-4-one.
What is the SMILES notation for 7-hydroxy-2-sulfanylidene-1,3-benzoxazin-4-one?
The canonical SMILES for 7-hydroxy-2-sulfanylidene-1,3-benzoxazin-4-one is O=c1[nH]c(=S)oc2cc(O)ccc12.
What is the InChIKey of 7-hydroxy-2-sulfanylidene-1,3-benzoxazin-4-one?
The InChIKey is PLMBOAIOWHYHOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5NO3S/c10-4-1-2-5-6(3-4)12-8(13)9-7(5)11/h1-3,10H,(H,9,11,13).
What are the key properties of 7-hydroxy-2-sulfanylidene-1,3-benzoxazin-4-one?
7-hydroxy-2-sulfanylidene-1,3-benzoxazin-4-one has a molecular weight of 195.20 g/mol, XLogP of 1.56, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-2-sulfanylidene-1,3-benzoxazin-4-one is sourced from PubChem (CID 11446889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).