sodium;3H-1,3-benzothiazole-2-thione;propane-1-sulfonate

C10H12NNaO3S3 — CID 162010745

IUPACsodium;3H-1,3-benzothiazole-2-thione;propane-1-sulfonate
SMILESCCCS(=O)(=O)[O-].S=c1[nH]c2ccccc2s1.[Na+]
InChIInChI=1S/C7H5NS2.C3H8O3S.Na/c9-7-8-5-3-1-2-4-6(5)10-7;1-2-3-7(4,5)6;/h1-4H,(H,8,9);2-3H2,1H3,(H,4,5,6);/q;;+1/p-1
InChIKeyHTOCRRNUVFJVMU-UHFFFAOYSA-M
MW313.40 g/mol
LogP-0.10
Rot. Bonds2

About sodium;3H-1,3-benzothiazole-2-thione;propane-1-sulfonate

sodium;3H-1,3-benzothiazole-2-thione;propane-1-sulfonate (PubChem CID 162010745) has the molecular formula C10H12NNaO3S3 and a molecular weight of 313.40 g/mol. Its IUPAC name is sodium;3H-1,3-benzothiazole-2-thione;propane-1-sulfonate.

Molecular Properties

Compound Namesodium;3H-1,3-benzothiazole-2-thione;propane-1-sulfonate
PubChem CID162010745
Molecular FormulaC10H12NNaO3S3
Molecular Weight313.40 g/mol
Exact Mass312.99
IUPAC Namesodium;3H-1,3-benzothiazole-2-thione;propane-1-sulfonate
SMILESCCCS(=O)(=O)[O-].S=c1[nH]c2ccccc2s1.[Na+]
InChIInChI=1S/C7H5NS2.C3H8O3S.Na/c9-7-8-5-3-1-2-4-6(5)10-7;1-2-3-7(4,5)6;/h1-4H,(H,8,9);2-3H2,1H3,(H,4,5,6);/q;;+1/p-1
InChIKeyHTOCRRNUVFJVMU-UHFFFAOYSA-M
XLogP-0.10
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 5-0.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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
N-Methyl-2-(methylsulfonyl)benzenamine
CID 14196351
sodium 3-[2-(2-thioxobutylidene)-1,3-benzothiazol-3(2H)-yl]-1-propanesulfonate
CID 23701559
2(3h)-benzothiazolethione, zinc salt
CID 3000735
2(3H)-Benzothiazolethione, compd. with N-butyl-1-butanamine (1:1)
CID 3034709
2(3H)-Benzothiazolethione, compd. with N,N-diethylethanamine (1:1)
CID 3034710
2(3H)-Benzothiazolethione, compd. with N-ethylethanamine (1:1)
CID 3036970
2-Methylsulfanyl-2,3-dihydro-1,3-benzothiazole
CID 18707293
2,3-Dihydro-2-thioxobenzothiazole-6-sulphonic acid
CID 2802159
6-Fluoro-2-mercaptobenzothiazole
CID 2737353
5-Fluoro-2-mercaptobenzothiazole
CID 2774531

Frequently Asked Questions

What is the IUPAC name of sodium;3H-1,3-benzothiazole-2-thione;propane-1-sulfonate?
The IUPAC name of sodium;3H-1,3-benzothiazole-2-thione;propane-1-sulfonate (CID 162010745) is sodium;3H-1,3-benzothiazole-2-thione;propane-1-sulfonate.
What is the SMILES notation for sodium;3H-1,3-benzothiazole-2-thione;propane-1-sulfonate?
The canonical SMILES for sodium;3H-1,3-benzothiazole-2-thione;propane-1-sulfonate is CCCS(=O)(=O)[O-].S=c1[nH]c2ccccc2s1.[Na+].
What is the InChIKey of sodium;3H-1,3-benzothiazole-2-thione;propane-1-sulfonate?
The InChIKey is HTOCRRNUVFJVMU-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H5NS2.C3H8O3S.Na/c9-7-8-5-3-1-2-4-6(5)10-7;1-2-3-7(4,5)6;/h1-4H,(H,8,9);2-3H2,1H3,(H,4,5,6);/q;;+1/p-1.
What are the key properties of sodium;3H-1,3-benzothiazole-2-thione;propane-1-sulfonate?
sodium;3H-1,3-benzothiazole-2-thione;propane-1-sulfonate has a molecular weight of 313.40 g/mol, XLogP of -0.10, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;3H-1,3-benzothiazole-2-thione;propane-1-sulfonate is sourced from PubChem (CID 162010745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).