1,3-benzothiazole;sulfurous acid;hydrate

C7H9NO4S2 — CID 70542963

IUPAC1,3-benzothiazole;sulfurous acid;hydrate
SMILESO.O=S(O)O.c1ccc2scnc2c1
InChIInChI=1S/C7H5NS.H2O3S.H2O/c1-2-4-7-6(3-1)8-5-9-7;1-4(2)3;/h1-5H;(H2,1,2,3);1H2
InChIKeyUONAFQDDPRLMOJ-UHFFFAOYSA-N
MW235.29 g/mol
LogP1.15
Rot. Bonds

About 1,3-benzothiazole;sulfurous acid;hydrate

1,3-benzothiazole;sulfurous acid;hydrate (PubChem CID 70542963) has the molecular formula C7H9NO4S2 and a molecular weight of 235.29 g/mol. Its IUPAC name is 1,3-benzothiazole;sulfurous acid;hydrate.

Molecular Properties

Compound Name1,3-benzothiazole;sulfurous acid;hydrate
PubChem CID70542963
Molecular FormulaC7H9NO4S2
Molecular Weight235.29 g/mol
Exact Mass235.00
IUPAC Name1,3-benzothiazole;sulfurous acid;hydrate
SMILESO.O=S(O)O.c1ccc2scnc2c1
InChIInChI=1S/C7H5NS.H2O3S.H2O/c1-2-4-7-6(3-1)8-5-9-7;1-4(2)3;/h1-5H;(H2,1,2,3);1H2
InChIKeyUONAFQDDPRLMOJ-UHFFFAOYSA-N
XLogP1.15
TPSA101.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

octakis(1,3-benzothiazole);sulfane
CID 173324926
1,3-benzothiazole;trihydrochloride
CID 162189976
azane;1,3-benzothiazole
CID 68815700
1,3-benzothiazole;zinc
CID 66588590
1,3-benzothiazole;sulfuric acid
CID 174851582
calcium;1,3-benzothiazole;hydride
CID 174565212
1,3-benzothiazole;ethane-1,2-diol
CID 158729735
1,3-benzothiazole;thiohydroxylamine
CID 174771488
1,3-benzothiazole;formamide
CID 160548939
1,3-benzothiazole;(Z)-but-2-enedioic acid
CID 162315554
1,3-benzothiazole;quinoxaline
CID 139508476
benzene;1,3-benzothiazole;cyclohexane
CID 158485406

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazole;sulfurous acid;hydrate?
The IUPAC name of 1,3-benzothiazole;sulfurous acid;hydrate (CID 70542963) is 1,3-benzothiazole;sulfurous acid;hydrate.
What is the SMILES notation for 1,3-benzothiazole;sulfurous acid;hydrate?
The canonical SMILES for 1,3-benzothiazole;sulfurous acid;hydrate is O.O=S(O)O.c1ccc2scnc2c1.
What is the InChIKey of 1,3-benzothiazole;sulfurous acid;hydrate?
The InChIKey is UONAFQDDPRLMOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NS.H2O3S.H2O/c1-2-4-7-6(3-1)8-5-9-7;1-4(2)3;/h1-5H;(H2,1,2,3);1H2.
What are the key properties of 1,3-benzothiazole;sulfurous acid;hydrate?
1,3-benzothiazole;sulfurous acid;hydrate has a molecular weight of 235.29 g/mol, XLogP of 1.15, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazole;sulfurous acid;hydrate is sourced from PubChem (CID 70542963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).