3H-1,3-benzothiazole-2-thione;propane-2-sulfonic acid

C10H13NO3S3 — CID 88673041

IUPAC3H-1,3-benzothiazole-2-thione;propane-2-sulfonic acid
SMILESCC(C)S(=O)(=O)O.S=c1[nH]c2ccccc2s1
InChIInChI=1S/C7H5NS2.C3H8O3S/c9-7-8-5-3-1-2-4-6(5)10-7;1-3(2)7(4,5)6/h1-4H,(H,8,9);3H,1-2H3,(H,4,5,6)
InChIKeyFKDALGKIRKFEDH-UHFFFAOYSA-N
MW291.42 g/mol
LogP3.24
Rot. Bonds1

About 3H-1,3-benzothiazole-2-thione;propane-2-sulfonic acid

3H-1,3-benzothiazole-2-thione;propane-2-sulfonic acid (PubChem CID 88673041) has the molecular formula C10H13NO3S3 and a molecular weight of 291.42 g/mol. Its IUPAC name is 3H-1,3-benzothiazole-2-thione;propane-2-sulfonic acid.

Molecular Properties

Compound Name3H-1,3-benzothiazole-2-thione;propane-2-sulfonic acid
PubChem CID88673041
Molecular FormulaC10H13NO3S3
Molecular Weight291.42 g/mol
Exact Mass291.01
IUPAC Name3H-1,3-benzothiazole-2-thione;propane-2-sulfonic acid
SMILESCC(C)S(=O)(=O)O.S=c1[nH]c2ccccc2s1
InChIInChI=1S/C7H5NS2.C3H8O3S/c9-7-8-5-3-1-2-4-6(5)10-7;1-3(2)7(4,5)6/h1-4H,(H,8,9);3H,1-2H3,(H,4,5,6)
InChIKeyFKDALGKIRKFEDH-UHFFFAOYSA-N
XLogP3.24
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-Mercaptobenzothiazole
CID 697993
Zinc di(benzothiazol-2-yl) disulphide
CID 21930509
sodium 3-[2-(2-thioxobutylidene)-1,3-benzothiazol-3(2H)-yl]-1-propanesulfonate
CID 23701559
2(3h)-benzothiazolethione, zinc salt
CID 3000735
2-Methylsulfanyl-2,3-dihydro-1,3-benzothiazole
CID 18707293
2,3-Dihydro-2-thioxobenzothiazole-6-sulphonic acid
CID 2802159
1,3-Benzothiazole-2(3H)-thione--lead (1/1)
CID 20426763
6-Methanesulfonyl-1,3-benzothiazole-2-thiol
CID 18967131
3-[(2Z)-2-[(2E)-2-[3-prop-2-enyl-2,4-bis(sulfanylidene)-1,3-thiazolidin-5-ylidene]ethylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
CID 44569595
Mercaptobenzothiazole disulphide
CID 19704592
2-Oxo-2,3-dihydro-1,3-benzothiazole-6-sulfonic acid
CID 3149144
2(3H)-Benzothiazolethione, sodium salt
CID 21225478

Frequently Asked Questions

What is the IUPAC name of 3H-1,3-benzothiazole-2-thione;propane-2-sulfonic acid?
The IUPAC name of 3H-1,3-benzothiazole-2-thione;propane-2-sulfonic acid (CID 88673041) is 3H-1,3-benzothiazole-2-thione;propane-2-sulfonic acid.
What is the SMILES notation for 3H-1,3-benzothiazole-2-thione;propane-2-sulfonic acid?
The canonical SMILES for 3H-1,3-benzothiazole-2-thione;propane-2-sulfonic acid is CC(C)S(=O)(=O)O.S=c1[nH]c2ccccc2s1.
What is the InChIKey of 3H-1,3-benzothiazole-2-thione;propane-2-sulfonic acid?
The InChIKey is FKDALGKIRKFEDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NS2.C3H8O3S/c9-7-8-5-3-1-2-4-6(5)10-7;1-3(2)7(4,5)6/h1-4H,(H,8,9);3H,1-2H3,(H,4,5,6).
What are the key properties of 3H-1,3-benzothiazole-2-thione;propane-2-sulfonic acid?
3H-1,3-benzothiazole-2-thione;propane-2-sulfonic acid has a molecular weight of 291.42 g/mol, XLogP of 3.24, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3H-1,3-benzothiazole-2-thione;propane-2-sulfonic acid is sourced from PubChem (CID 88673041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).