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

C9H7NOS2 — CID 56955995

IUPAC2-methylsulfanyl-3,1-benzothiazin-4-one
SMILESCSc1nc2ccccc2c(=O)s1
InChIInChI=1S/C9H7NOS2/c1-12-9-10-7-5-3-2-4-6(7)8(11)13-9/h2-5H,1H3
InChIKeyHVHJQRUVBCACAU-UHFFFAOYSA-N
MW209.30 g/mol
LogP2.38
Rot. Bonds1

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

2-methylsulfanyl-3,1-benzothiazin-4-one (PubChem CID 56955995) has the molecular formula C9H7NOS2 and a molecular weight of 209.30 g/mol. Its IUPAC name is 2-methylsulfanyl-3,1-benzothiazin-4-one.

Molecular Properties

Compound Name2-methylsulfanyl-3,1-benzothiazin-4-one
PubChem CID56955995
Molecular FormulaC9H7NOS2
Molecular Weight209.30 g/mol
Exact Mass209.00
IUPAC Name2-methylsulfanyl-3,1-benzothiazin-4-one
SMILESCSc1nc2ccccc2c(=O)s1
InChIInChI=1S/C9H7NOS2/c1-12-9-10-7-5-3-2-4-6(7)8(11)13-9/h2-5H,1H3
InChIKeyHVHJQRUVBCACAU-UHFFFAOYSA-N
XLogP2.38
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.30
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-3,1-benzothiazin-4-one?
The IUPAC name of 2-methylsulfanyl-3,1-benzothiazin-4-one (CID 56955995) is 2-methylsulfanyl-3,1-benzothiazin-4-one.
What is the SMILES notation for 2-methylsulfanyl-3,1-benzothiazin-4-one?
The canonical SMILES for 2-methylsulfanyl-3,1-benzothiazin-4-one is CSc1nc2ccccc2c(=O)s1.
What is the InChIKey of 2-methylsulfanyl-3,1-benzothiazin-4-one?
The InChIKey is HVHJQRUVBCACAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NOS2/c1-12-9-10-7-5-3-2-4-6(7)8(11)13-9/h2-5H,1H3.
What are the key properties of 2-methylsulfanyl-3,1-benzothiazin-4-one?
2-methylsulfanyl-3,1-benzothiazin-4-one has a molecular weight of 209.30 g/mol, XLogP of 2.38, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-3,1-benzothiazin-4-one is sourced from PubChem (CID 56955995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).