2-sulfanyl-4H-1,2-benzothiazin-3-one

C8H7NOS2 — CID 154161702

IUPAC2-sulfanyl-4H-1,2-benzothiazin-3-one
SMILESO=C1Cc2ccccc2SN1S
InChIInChI=1S/C8H7NOS2/c10-8-5-6-3-1-2-4-7(6)12-9(8)11/h1-4,11H,5H2
InChIKeyUDEKIHXDRVZHOY-UHFFFAOYSA-N
MW197.28 g/mol
LogP1.92
Rot. Bonds

About 2-sulfanyl-4H-1,2-benzothiazin-3-one

2-sulfanyl-4H-1,2-benzothiazin-3-one (PubChem CID 154161702) has the molecular formula C8H7NOS2 and a molecular weight of 197.28 g/mol. Its IUPAC name is 2-sulfanyl-4H-1,2-benzothiazin-3-one.

Molecular Properties

Compound Name2-sulfanyl-4H-1,2-benzothiazin-3-one
PubChem CID154161702
Molecular FormulaC8H7NOS2
Molecular Weight197.28 g/mol
Exact Mass197.00
IUPAC Name2-sulfanyl-4H-1,2-benzothiazin-3-one
SMILESO=C1Cc2ccccc2SN1S
InChIInChI=1S/C8H7NOS2/c10-8-5-6-3-1-2-4-7(6)12-9(8)11/h1-4,11H,5H2
InChIKeyUDEKIHXDRVZHOY-UHFFFAOYSA-N
XLogP1.92
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-sulfanyl-4H-1,2-benzothiazin-3-one?
The IUPAC name of 2-sulfanyl-4H-1,2-benzothiazin-3-one (CID 154161702) is 2-sulfanyl-4H-1,2-benzothiazin-3-one.
What is the SMILES notation for 2-sulfanyl-4H-1,2-benzothiazin-3-one?
The canonical SMILES for 2-sulfanyl-4H-1,2-benzothiazin-3-one is O=C1Cc2ccccc2SN1S.
What is the InChIKey of 2-sulfanyl-4H-1,2-benzothiazin-3-one?
The InChIKey is UDEKIHXDRVZHOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NOS2/c10-8-5-6-3-1-2-4-7(6)12-9(8)11/h1-4,11H,5H2.
What are the key properties of 2-sulfanyl-4H-1,2-benzothiazin-3-one?
2-sulfanyl-4H-1,2-benzothiazin-3-one has a molecular weight of 197.28 g/mol, XLogP of 1.92, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanyl-4H-1,2-benzothiazin-3-one is sourced from PubChem (CID 154161702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).