sodium 1-(dimethylcarbamothioylsulfanyl)propane-1-sulfonate

C6H12NNaO3S3 — CID 23699056

IUPACsodium 1-(dimethylcarbamothioylsulfanyl)propane-1-sulfonate
SMILESCCC(SC(=S)N(C)C)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C6H13NO3S3.Na/c1-4-5(13(8,9)10)12-6(11)7(2)3;/h5H,4H2,1-3H3,(H,8,9,10);/q;+1/p-1
InChIKeyWTWFHIRKROBROJ-UHFFFAOYSA-M
MW265.36 g/mol
LogP-2.15
Rot. Bonds3

About sodium 1-(dimethylcarbamothioylsulfanyl)propane-1-sulfonate

sodium 1-(dimethylcarbamothioylsulfanyl)propane-1-sulfonate (PubChem CID 23699056) has the molecular formula C6H12NNaO3S3 and a molecular weight of 265.36 g/mol. Its IUPAC name is sodium 1-(dimethylcarbamothioylsulfanyl)propane-1-sulfonate.

Molecular Properties

Compound Namesodium 1-(dimethylcarbamothioylsulfanyl)propane-1-sulfonate
PubChem CID23699056
Molecular FormulaC6H12NNaO3S3
Molecular Weight265.36 g/mol
Exact Mass264.99
IUPAC Namesodium 1-(dimethylcarbamothioylsulfanyl)propane-1-sulfonate
SMILESCCC(SC(=S)N(C)C)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C6H13NO3S3.Na/c1-4-5(13(8,9)10)12-6(11)7(2)3;/h5H,4H2,1-3H3,(H,8,9,10);/q;+1/p-1
InChIKeyWTWFHIRKROBROJ-UHFFFAOYSA-M
XLogP-2.15
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 5-2.15
H-Bond Donors ≤ 50
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

dimethylcarbamothioylsulfanylmethanesulfonate
CID 23517441
sodium 1-hydroxypropane-1-sulfonate
CID 23690802
potassium 1-chloropropane-1-sulfonate
CID 175448780
dimethylcarbamothioylsulfanyl N,N-dimethylcarbamodithioate;ethanol
CID 174806939
1-(diethylcarbamothioylsulfanyl)-3-hydroxypropane-2-sulfonate
CID 5188945
sodium (2R)-1-hydroxy-2-methylbutane-1-sulfonate
CID 130127919
methyl 2-(dimethylcarbamothioylsulfanyl)propanoate
CID 86253353
(1-acetamido-2,2,2-trichloroethyl) N,N-dimethylcarbamodithioate
CID 3490047
methylsulfinylmethyl N,N-dimethylcarbamodithioate
CID 134917440
sodium 1,3-bis(hydroxysulfonothioyl)-N,N-dimethylpropan-2-amine
CID 174796782
sodium 2-hydroxy-3-methylpentane-2-sulfonate
CID 103574447
[2,2,2-trichloro-1-(diethoxyphosphorylamino)ethyl] N,N-dimethylcarbamodithioate
CID 10597319

Frequently Asked Questions

What is the IUPAC name of sodium 1-(dimethylcarbamothioylsulfanyl)propane-1-sulfonate?
The IUPAC name of sodium 1-(dimethylcarbamothioylsulfanyl)propane-1-sulfonate (CID 23699056) is sodium 1-(dimethylcarbamothioylsulfanyl)propane-1-sulfonate.
What is the SMILES notation for sodium 1-(dimethylcarbamothioylsulfanyl)propane-1-sulfonate?
The canonical SMILES for sodium 1-(dimethylcarbamothioylsulfanyl)propane-1-sulfonate is CCC(SC(=S)N(C)C)S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 1-(dimethylcarbamothioylsulfanyl)propane-1-sulfonate?
The InChIKey is WTWFHIRKROBROJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H13NO3S3.Na/c1-4-5(13(8,9)10)12-6(11)7(2)3;/h5H,4H2,1-3H3,(H,8,9,10);/q;+1/p-1.
What are the key properties of sodium 1-(dimethylcarbamothioylsulfanyl)propane-1-sulfonate?
sodium 1-(dimethylcarbamothioylsulfanyl)propane-1-sulfonate has a molecular weight of 265.36 g/mol, XLogP of -2.15, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-(dimethylcarbamothioylsulfanyl)propane-1-sulfonate is sourced from PubChem (CID 23699056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).