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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Related Compounds

ethane;2-methyl-2,3-dihydro-1,3-benzothiazole
CID 145235335
azane;3-ethyl-2-[(3-ethyl-6-sulfo-2H-1,3-benzothiazol-2-yl)diazenyl]-2H-1,3-benzothiazole-6-sulfonic acid
CID 175312592
3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-4-methylbenzenesulfonic acid
CID 87155483
2,3-dioxo-1H-indole-5-sulfonic acid;hydrochloride
CID 87793086
3,4-dimethylbenzenesulfonic acid;iron
CID 174654800
3,4-dimethylbenzenesulfonic acid;hydrate
CID 155773835
12,12,13,13,14,14-hexafluoro-3,23-dithiahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-4(9),5,7,10,15,17(22),18,20-octaene-6,20-disulfonic acid
CID 102333733
sodium;hydride;10H-phenothiazine-2-sulfonic acid
CID 173344375
calcium;3,4-dimethylbenzenesulfonic acid;hydride
CID 173320059
tetrasodium;5,11,17,23-tetrasulfo-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,26,27,28-tetrolate
CID 102316264
3-ethyl-2-[(3-ethyl-6-sulfo-3H-1,2-benzothiazol-2-yl)amino]-3H-1,2-benzothiazole-6-sulfonic acid
CID 174994671
2-amino-2,3-dihydrobenzo[g][1,3]benzothiazole-6,8-disulfonic acid
CID 143889828

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).