4-[(2-methyl-2H-1,4-benzothiazin-3-yl)sulfanyl]butanoic acid

C13H15NO2S2 — CID 84616380

IUPAC4-[(2-methyl-2H-1,4-benzothiazin-3-yl)sulfanyl]butanoic acid
SMILESCC1Sc2ccccc2N=C1SCCCC(=O)O
InChIInChI=1S/C13H15NO2S2/c1-9-13(17-8-4-7-12(15)16)14-10-5-2-3-6-11(10)18-9/h2-3,5-6,9H,4,7-8H2,1H3,(H,15,16)
InChIKeyVSEKHQMYZCLRDC-UHFFFAOYSA-N
MW281.40 g/mol
LogP3.81
Rot. Bonds4

About 4-[(2-methyl-2H-1,4-benzothiazin-3-yl)sulfanyl]butanoic acid

4-[(2-methyl-2H-1,4-benzothiazin-3-yl)sulfanyl]butanoic acid (PubChem CID 84616380) has the molecular formula C13H15NO2S2 and a molecular weight of 281.40 g/mol. Its IUPAC name is 4-[(2-methyl-2H-1,4-benzothiazin-3-yl)sulfanyl]butanoic acid.

Molecular Properties

Compound Name4-[(2-methyl-2H-1,4-benzothiazin-3-yl)sulfanyl]butanoic acid
PubChem CID84616380
Molecular FormulaC13H15NO2S2
Molecular Weight281.40 g/mol
Exact Mass281.05
IUPAC Name4-[(2-methyl-2H-1,4-benzothiazin-3-yl)sulfanyl]butanoic acid
SMILESCC1Sc2ccccc2N=C1SCCCC(=O)O
InChIInChI=1S/C13H15NO2S2/c1-9-13(17-8-4-7-12(15)16)14-10-5-2-3-6-11(10)18-9/h2-3,5-6,9H,4,7-8H2,1H3,(H,15,16)
InChIKeyVSEKHQMYZCLRDC-UHFFFAOYSA-N
XLogP3.81
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-methyl-2H-1,4-benzothiazin-3-yl)sulfanyl]butanoic acid?
The IUPAC name of 4-[(2-methyl-2H-1,4-benzothiazin-3-yl)sulfanyl]butanoic acid (CID 84616380) is 4-[(2-methyl-2H-1,4-benzothiazin-3-yl)sulfanyl]butanoic acid.
What is the SMILES notation for 4-[(2-methyl-2H-1,4-benzothiazin-3-yl)sulfanyl]butanoic acid?
The canonical SMILES for 4-[(2-methyl-2H-1,4-benzothiazin-3-yl)sulfanyl]butanoic acid is CC1Sc2ccccc2N=C1SCCCC(=O)O.
What is the InChIKey of 4-[(2-methyl-2H-1,4-benzothiazin-3-yl)sulfanyl]butanoic acid?
The InChIKey is VSEKHQMYZCLRDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2S2/c1-9-13(17-8-4-7-12(15)16)14-10-5-2-3-6-11(10)18-9/h2-3,5-6,9H,4,7-8H2,1H3,(H,15,16).
What are the key properties of 4-[(2-methyl-2H-1,4-benzothiazin-3-yl)sulfanyl]butanoic acid?
4-[(2-methyl-2H-1,4-benzothiazin-3-yl)sulfanyl]butanoic acid has a molecular weight of 281.40 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methyl-2H-1,4-benzothiazin-3-yl)sulfanyl]butanoic acid is sourced from PubChem (CID 84616380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).