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

C8H5NOS2 — CID 786880

IUPAC2-sulfanylidene-1,3-benzothiazin-4-one
SMILESO=c1[nH]c(=S)sc2ccccc12
InChIInChI=1S/C8H5NOS2/c10-7-5-3-1-2-4-6(5)12-8(11)9-7/h1-4H,(H,9,10,11)
InChIKeyOLKPPPPATKQSBL-UHFFFAOYSA-N
MW195.27 g/mol
LogP2.32
Rot. Bonds

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

2-sulfanylidene-1,3-benzothiazin-4-one (PubChem CID 786880) has the molecular formula C8H5NOS2 and a molecular weight of 195.27 g/mol. Its IUPAC name is 2-sulfanylidene-1,3-benzothiazin-4-one.

Molecular Properties

Compound Name2-sulfanylidene-1,3-benzothiazin-4-one
PubChem CID786880
Molecular FormulaC8H5NOS2
Molecular Weight195.27 g/mol
Exact Mass194.98
IUPAC Name2-sulfanylidene-1,3-benzothiazin-4-one
SMILESO=c1[nH]c(=S)sc2ccccc12
InChIInChI=1S/C8H5NOS2/c10-7-5-3-1-2-4-6(5)12-8(11)9-7/h1-4H,(H,9,10,11)
InChIKeyOLKPPPPATKQSBL-UHFFFAOYSA-N
XLogP2.32
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.27
LogP ≤ 52.32
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-benzothiazin-4-one?
The IUPAC name of 2-sulfanylidene-1,3-benzothiazin-4-one (CID 786880) is 2-sulfanylidene-1,3-benzothiazin-4-one.
What is the SMILES notation for 2-sulfanylidene-1,3-benzothiazin-4-one?
The canonical SMILES for 2-sulfanylidene-1,3-benzothiazin-4-one is O=c1[nH]c(=S)sc2ccccc12.
What is the InChIKey of 2-sulfanylidene-1,3-benzothiazin-4-one?
The InChIKey is OLKPPPPATKQSBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5NOS2/c10-7-5-3-1-2-4-6(5)12-8(11)9-7/h1-4H,(H,9,10,11).
What are the key properties of 2-sulfanylidene-1,3-benzothiazin-4-one?
2-sulfanylidene-1,3-benzothiazin-4-one has a molecular weight of 195.27 g/mol, XLogP of 2.32, 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-benzothiazin-4-one is sourced from PubChem (CID 786880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).