3-(5-methoxy-2-methylsulfanyl-1,3-benzothiazol-3-ium-3-yl)propane-1-sulfonate

C12H15NO4S3 — CID 87924778

IUPAC3-(5-methoxy-2-methylsulfanyl-1,3-benzothiazol-3-ium-3-yl)propane-1-sulfonate
SMILESCOc1ccc2sc(SC)[n+](CCCS(=O)(=O)[O-])c2c1
InChIInChI=1S/C12H15NO4S3/c1-17-9-4-5-11-10(8-9)13(12(18-2)19-11)6-3-7-20(14,15)16/h4-5,8H,3,6-7H2,1-2H3
InChIKeyBCSUOBSOHKOJFH-UHFFFAOYSA-N
MW333.46 g/mol
LogP1.85
Rot. Bonds6

About 3-(5-methoxy-2-methylsulfanyl-1,3-benzothiazol-3-ium-3-yl)propane-1-sulfonate

3-(5-methoxy-2-methylsulfanyl-1,3-benzothiazol-3-ium-3-yl)propane-1-sulfonate (PubChem CID 87924778) has the molecular formula C12H15NO4S3 and a molecular weight of 333.46 g/mol. Its IUPAC name is 3-(5-methoxy-2-methylsulfanyl-1,3-benzothiazol-3-ium-3-yl)propane-1-sulfonate.

Molecular Properties

Compound Name3-(5-methoxy-2-methylsulfanyl-1,3-benzothiazol-3-ium-3-yl)propane-1-sulfonate
PubChem CID87924778
Molecular FormulaC12H15NO4S3
Molecular Weight333.46 g/mol
Exact Mass333.02
IUPAC Name3-(5-methoxy-2-methylsulfanyl-1,3-benzothiazol-3-ium-3-yl)propane-1-sulfonate
SMILESCOc1ccc2sc(SC)[n+](CCCS(=O)(=O)[O-])c2c1
InChIInChI=1S/C12H15NO4S3/c1-17-9-4-5-11-10(8-9)13(12(18-2)19-11)6-3-7-20(14,15)16/h4-5,8H,3,6-7H2,1-2H3
InChIKeyBCSUOBSOHKOJFH-UHFFFAOYSA-N
XLogP1.85
TPSA70.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.46
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(5-methoxy-2-methylsulfanyl-1,3-benzothiazol-3-ium-3-yl)propane-1-sulfonate?
The IUPAC name of 3-(5-methoxy-2-methylsulfanyl-1,3-benzothiazol-3-ium-3-yl)propane-1-sulfonate (CID 87924778) is 3-(5-methoxy-2-methylsulfanyl-1,3-benzothiazol-3-ium-3-yl)propane-1-sulfonate.
What is the SMILES notation for 3-(5-methoxy-2-methylsulfanyl-1,3-benzothiazol-3-ium-3-yl)propane-1-sulfonate?
The canonical SMILES for 3-(5-methoxy-2-methylsulfanyl-1,3-benzothiazol-3-ium-3-yl)propane-1-sulfonate is COc1ccc2sc(SC)[n+](CCCS(=O)(=O)[O-])c2c1.
What is the InChIKey of 3-(5-methoxy-2-methylsulfanyl-1,3-benzothiazol-3-ium-3-yl)propane-1-sulfonate?
The InChIKey is BCSUOBSOHKOJFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4S3/c1-17-9-4-5-11-10(8-9)13(12(18-2)19-11)6-3-7-20(14,15)16/h4-5,8H,3,6-7H2,1-2H3.
What are the key properties of 3-(5-methoxy-2-methylsulfanyl-1,3-benzothiazol-3-ium-3-yl)propane-1-sulfonate?
3-(5-methoxy-2-methylsulfanyl-1,3-benzothiazol-3-ium-3-yl)propane-1-sulfonate has a molecular weight of 333.46 g/mol, XLogP of 1.85, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methoxy-2-methylsulfanyl-1,3-benzothiazol-3-ium-3-yl)propane-1-sulfonate is sourced from PubChem (CID 87924778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).