ethoxycarbothioylsulfanylmethanesulfonate

C4H7O4S3- — CID 23517443

IUPACethoxycarbothioylsulfanylmethanesulfonate
SMILESCCOC(=S)SCS(=O)(=O)[O-]
InChIInChI=1S/C4H8O4S3/c1-2-8-4(9)10-3-11(5,6)7/h2-3H2,1H3,(H,5,6,7)/p-1
InChIKeyNPKFBAQQOPQYFB-UHFFFAOYSA-M
MW215.30 g/mol
LogP0.54
Rot. Bonds3

About ethoxycarbothioylsulfanylmethanesulfonate

ethoxycarbothioylsulfanylmethanesulfonate (PubChem CID 23517443) has the molecular formula C4H7O4S3- and a molecular weight of 215.30 g/mol. Its IUPAC name is ethoxycarbothioylsulfanylmethanesulfonate.

Molecular Properties

Compound Nameethoxycarbothioylsulfanylmethanesulfonate
PubChem CID23517443
Molecular FormulaC4H7O4S3-
Molecular Weight215.30 g/mol
Exact Mass214.95
IUPAC Nameethoxycarbothioylsulfanylmethanesulfonate
SMILESCCOC(=S)SCS(=O)(=O)[O-]
InChIInChI=1S/C4H8O4S3/c1-2-8-4(9)10-3-11(5,6)7/h2-3H2,1H3,(H,5,6,7)/p-1
InChIKeyNPKFBAQQOPQYFB-UHFFFAOYSA-M
XLogP0.54
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.30
LogP ≤ 50.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

CID 174427975
CID 174427975
O-ethyl (3-methylsulfonyl-2-oxopropyl)sulfanylmethanethioate
CID 142750039
dimethylcarbamothioylsulfanylmethanesulfonate
CID 23517441
(sulfodisulfanyl)carbothioyloxyethane
CID 101073941
O-ethyl ethylsulfanylmethanethioate;propanoic acid
CID 175095142
O-ethyl 3-sulfinooxypropylsulfanylmethanethioate
CID 154983143
18-ethoxycarbothioylsulfanyloctadecanoic acid
CID 44542132
ethyl 4-(2-ethoxycarbothioylsulfanylacetyl)piperazine-1-carboxylate
CID 10860189
[(2-ethoxycarbothioylsulfanylacetyl)-methylamino] acetate
CID 87813381
O-ethyl [(ethoxycarbothioyldisulfanyl)methyldisulfanyl]methanethioate
CID 54172879
sodium 5-ethoxy-5-oxopentane-1-sulfonate
CID 23703548
O-ethyl phenacylsulfanylmethanethioate
CID 3787768

Frequently Asked Questions

What is the IUPAC name of ethoxycarbothioylsulfanylmethanesulfonate?
The IUPAC name of ethoxycarbothioylsulfanylmethanesulfonate (CID 23517443) is ethoxycarbothioylsulfanylmethanesulfonate.
What is the SMILES notation for ethoxycarbothioylsulfanylmethanesulfonate?
The canonical SMILES for ethoxycarbothioylsulfanylmethanesulfonate is CCOC(=S)SCS(=O)(=O)[O-].
What is the InChIKey of ethoxycarbothioylsulfanylmethanesulfonate?
The InChIKey is NPKFBAQQOPQYFB-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H8O4S3/c1-2-8-4(9)10-3-11(5,6)7/h2-3H2,1H3,(H,5,6,7)/p-1.
What are the key properties of ethoxycarbothioylsulfanylmethanesulfonate?
ethoxycarbothioylsulfanylmethanesulfonate has a molecular weight of 215.30 g/mol, XLogP of 0.54, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethoxycarbothioylsulfanylmethanesulfonate is sourced from PubChem (CID 23517443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).