4-(2H-1,4-benzothiazin-3-ylsulfanyl)butanoic acid

C12H13NO2S2 — CID 84616345

IUPAC4-(2H-1,4-benzothiazin-3-ylsulfanyl)butanoic acid
SMILESO=C(O)CCCSC1=Nc2ccccc2SC1
InChIInChI=1S/C12H13NO2S2/c14-12(15)6-3-7-16-11-8-17-10-5-2-1-4-9(10)13-11/h1-2,4-5H,3,6-8H2,(H,14,15)
InChIKeyDITWMOLREQRBGI-UHFFFAOYSA-N
MW267.37 g/mol
LogP3.42
Rot. Bonds4

About 4-(2H-1,4-benzothiazin-3-ylsulfanyl)butanoic acid

4-(2H-1,4-benzothiazin-3-ylsulfanyl)butanoic acid (PubChem CID 84616345) has the molecular formula C12H13NO2S2 and a molecular weight of 267.37 g/mol. Its IUPAC name is 4-(2H-1,4-benzothiazin-3-ylsulfanyl)butanoic acid.

Molecular Properties

Compound Name4-(2H-1,4-benzothiazin-3-ylsulfanyl)butanoic acid
PubChem CID84616345
Molecular FormulaC12H13NO2S2
Molecular Weight267.37 g/mol
Exact Mass267.04
IUPAC Name4-(2H-1,4-benzothiazin-3-ylsulfanyl)butanoic acid
SMILESO=C(O)CCCSC1=Nc2ccccc2SC1
InChIInChI=1S/C12H13NO2S2/c14-12(15)6-3-7-16-11-8-17-10-5-2-1-4-9(10)13-11/h1-2,4-5H,3,6-8H2,(H,14,15)
InChIKeyDITWMOLREQRBGI-UHFFFAOYSA-N
XLogP3.42
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 53.42
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-(2H-1,4-benzothiazin-3-ylsulfanyl)butanoic acid?
The IUPAC name of 4-(2H-1,4-benzothiazin-3-ylsulfanyl)butanoic acid (CID 84616345) is 4-(2H-1,4-benzothiazin-3-ylsulfanyl)butanoic acid.
What is the SMILES notation for 4-(2H-1,4-benzothiazin-3-ylsulfanyl)butanoic acid?
The canonical SMILES for 4-(2H-1,4-benzothiazin-3-ylsulfanyl)butanoic acid is O=C(O)CCCSC1=Nc2ccccc2SC1.
What is the InChIKey of 4-(2H-1,4-benzothiazin-3-ylsulfanyl)butanoic acid?
The InChIKey is DITWMOLREQRBGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2S2/c14-12(15)6-3-7-16-11-8-17-10-5-2-1-4-9(10)13-11/h1-2,4-5H,3,6-8H2,(H,14,15).
What are the key properties of 4-(2H-1,4-benzothiazin-3-ylsulfanyl)butanoic acid?
4-(2H-1,4-benzothiazin-3-ylsulfanyl)butanoic acid has a molecular weight of 267.37 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2H-1,4-benzothiazin-3-ylsulfanyl)butanoic acid is sourced from PubChem (CID 84616345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).