dimethylcarbamothioylsulfanylmethanesulfonate

C4H8NO3S3- — CID 23517441

IUPACdimethylcarbamothioylsulfanylmethanesulfonate
SMILESCN(C)C(=S)SCS(=O)(=O)[O-]
InChIInChI=1S/C4H9NO3S3/c1-5(2)4(9)10-3-11(6,7)8/h3H2,1-2H3,(H,6,7,8)/p-1
InChIKeyIIPPHFVTLPAVCA-UHFFFAOYSA-M
MW214.31 g/mol
LogP0.07
Rot. Bonds2

About dimethylcarbamothioylsulfanylmethanesulfonate

dimethylcarbamothioylsulfanylmethanesulfonate (PubChem CID 23517441) has the molecular formula C4H8NO3S3- and a molecular weight of 214.31 g/mol. Its IUPAC name is dimethylcarbamothioylsulfanylmethanesulfonate.

Molecular Properties

Compound Namedimethylcarbamothioylsulfanylmethanesulfonate
PubChem CID23517441
Molecular FormulaC4H8NO3S3-
Molecular Weight214.31 g/mol
Exact Mass213.97
IUPAC Namedimethylcarbamothioylsulfanylmethanesulfonate
SMILESCN(C)C(=S)SCS(=O)(=O)[O-]
InChIInChI=1S/C4H9NO3S3/c1-5(2)4(9)10-3-11(6,7)8/h3H2,1-2H3,(H,6,7,8)/p-1
InChIKeyIIPPHFVTLPAVCA-UHFFFAOYSA-M
XLogP0.07
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.31
LogP ≤ 50.07
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

ethoxycarbothioylsulfanylmethanesulfonate
CID 23517443
sodium 1-(dimethylcarbamothioylsulfanyl)propane-1-sulfonate
CID 23699056
methylsulfinylmethyl N,N-dimethylcarbamodithioate
CID 134917440
pentyl N,N-dimethylcarbamodithioate
CID 174553292
azanium prop-2-enoylsulfanylmethanesulfonate
CID 141499445
11-(dimethylcarbamothioylsulfanyl)undecanoic acid
CID 15448416
dimethylcarbamothioylsulfanyl N,N-dimethylcarbamodithioate;silane
CID 174934589
dimethylcarbamothioyl N,N-dimethylcarbamodithioate;sulfane
CID 88689851
dimethylcarbamothioylsulfanyl N,N-dimethylcarbamodithioate;methanol
CID 174924399
(2,3,4,5,6-pentafluorophenyl)methyl N,N-dimethylcarbamodithioate
CID 71371301
dimethylcarbamothioylsulfanyl N,N-dimethylcarbamodithioate;2,3,5,6-tetrachlorocyclohexa-2,5-diene-1,4-dione
CID 88798392
1-(diethylcarbamothioylsulfanyl)-3-hydroxypropane-2-sulfonate
CID 5188945

Frequently Asked Questions

What is the IUPAC name of dimethylcarbamothioylsulfanylmethanesulfonate?
The IUPAC name of dimethylcarbamothioylsulfanylmethanesulfonate (CID 23517441) is dimethylcarbamothioylsulfanylmethanesulfonate.
What is the SMILES notation for dimethylcarbamothioylsulfanylmethanesulfonate?
The canonical SMILES for dimethylcarbamothioylsulfanylmethanesulfonate is CN(C)C(=S)SCS(=O)(=O)[O-].
What is the InChIKey of dimethylcarbamothioylsulfanylmethanesulfonate?
The InChIKey is IIPPHFVTLPAVCA-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H9NO3S3/c1-5(2)4(9)10-3-11(6,7)8/h3H2,1-2H3,(H,6,7,8)/p-1.
What are the key properties of dimethylcarbamothioylsulfanylmethanesulfonate?
dimethylcarbamothioylsulfanylmethanesulfonate has a molecular weight of 214.31 g/mol, XLogP of 0.07, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethylcarbamothioylsulfanylmethanesulfonate is sourced from PubChem (CID 23517441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).