2-methyl-2,3-dihydro-1,3-benzothiazole-6-sulfonic acid

C8H9NO3S2 — CID 129147850

IUPAC2-methyl-2,3-dihydro-1,3-benzothiazole-6-sulfonic acid
SMILESCC1Nc2ccc(S(=O)(=O)O)cc2S1
InChIInChI=1S/C8H9NO3S2/c1-5-9-7-3-2-6(14(10,11)12)4-8(7)13-5/h2-5,9H,1H3,(H,10,11,12)
InChIKeyUPCBCVFDDNAYCV-UHFFFAOYSA-N
MW231.30 g/mol
LogP1.80
Rot. Bonds1

About 2-methyl-2,3-dihydro-1,3-benzothiazole-6-sulfonic acid

2-methyl-2,3-dihydro-1,3-benzothiazole-6-sulfonic acid (PubChem CID 129147850) has the molecular formula C8H9NO3S2 and a molecular weight of 231.30 g/mol. Its IUPAC name is 2-methyl-2,3-dihydro-1,3-benzothiazole-6-sulfonic acid.

Molecular Properties

Compound Name2-methyl-2,3-dihydro-1,3-benzothiazole-6-sulfonic acid
PubChem CID129147850
Molecular FormulaC8H9NO3S2
Molecular Weight231.30 g/mol
Exact Mass231.00
IUPAC Name2-methyl-2,3-dihydro-1,3-benzothiazole-6-sulfonic acid
SMILESCC1Nc2ccc(S(=O)(=O)O)cc2S1
InChIInChI=1S/C8H9NO3S2/c1-5-9-7-3-2-6(14(10,11)12)4-8(7)13-5/h2-5,9H,1H3,(H,10,11,12)
InChIKeyUPCBCVFDDNAYCV-UHFFFAOYSA-N
XLogP1.80
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2,3-dihydro-1,3-benzothiazole-6-sulfonic acid?
The IUPAC name of 2-methyl-2,3-dihydro-1,3-benzothiazole-6-sulfonic acid (CID 129147850) is 2-methyl-2,3-dihydro-1,3-benzothiazole-6-sulfonic acid.
What is the SMILES notation for 2-methyl-2,3-dihydro-1,3-benzothiazole-6-sulfonic acid?
The canonical SMILES for 2-methyl-2,3-dihydro-1,3-benzothiazole-6-sulfonic acid is CC1Nc2ccc(S(=O)(=O)O)cc2S1.
What is the InChIKey of 2-methyl-2,3-dihydro-1,3-benzothiazole-6-sulfonic acid?
The InChIKey is UPCBCVFDDNAYCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO3S2/c1-5-9-7-3-2-6(14(10,11)12)4-8(7)13-5/h2-5,9H,1H3,(H,10,11,12).
What are the key properties of 2-methyl-2,3-dihydro-1,3-benzothiazole-6-sulfonic acid?
2-methyl-2,3-dihydro-1,3-benzothiazole-6-sulfonic acid has a molecular weight of 231.30 g/mol, XLogP of 1.80, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2,3-dihydro-1,3-benzothiazole-6-sulfonic acid is sourced from PubChem (CID 129147850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).