3-(diethylcarbamothioyloxy)-1,1,2-trifluoropropane-1-sulfonic acid

C8H14F3NO4S2 — CID 58422508

IUPAC3-(diethylcarbamothioyloxy)-1,1,2-trifluoropropane-1-sulfonic acid
SMILESCCN(CC)C(=S)OCC(F)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C8H14F3NO4S2/c1-3-12(4-2)7(17)16-5-6(9)8(10,11)18(13,14)15/h6H,3-5H2,1-2H3,(H,13,14,15)
InChIKeyVLSLJPYXWAVHRL-UHFFFAOYSA-N
MW309.33 g/mol
LogP1.45
Rot. Bonds6

About 3-(diethylcarbamothioyloxy)-1,1,2-trifluoropropane-1-sulfonic acid

3-(diethylcarbamothioyloxy)-1,1,2-trifluoropropane-1-sulfonic acid (PubChem CID 58422508) has the molecular formula C8H14F3NO4S2 and a molecular weight of 309.33 g/mol. Its IUPAC name is 3-(diethylcarbamothioyloxy)-1,1,2-trifluoropropane-1-sulfonic acid.

Molecular Properties

Compound Name3-(diethylcarbamothioyloxy)-1,1,2-trifluoropropane-1-sulfonic acid
PubChem CID58422508
Molecular FormulaC8H14F3NO4S2
Molecular Weight309.33 g/mol
Exact Mass309.03
IUPAC Name3-(diethylcarbamothioyloxy)-1,1,2-trifluoropropane-1-sulfonic acid
SMILESCCN(CC)C(=S)OCC(F)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C8H14F3NO4S2/c1-3-12(4-2)7(17)16-5-6(9)8(10,11)18(13,14)15/h6H,3-5H2,1-2H3,(H,13,14,15)
InChIKeyVLSLJPYXWAVHRL-UHFFFAOYSA-N
XLogP1.45
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 51.45
H-Bond Donors ≤ 51
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

azane;1,1,2-trifluorobutane-1-sulfonic acid
CID 173170473
3-(cyclohexanecarbonyloxy)-1,1,2-trifluoropropane-1-sulfonic acid
CID 122695531
1,1,2-trifluoro-3-(2-formylbutoxy)propane-1-sulfonic acid
CID 123702878
1,1,2-trifluoro-3-(4-hydroxy-3-methylbutoxy)carbonyloxypropane-1-sulfonic acid
CID 58422434
3-[cyclohexyl(formyl)carbamoyl]oxy-1,1,2-trifluoropropane-1-sulfonic acid
CID 58422401
O-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl] N,N-diethylcarbamothioate
CID 102061956
3-[2-(2-bicyclo[4.2.0]octanyl)acetyl]oxy-1,1,2-trifluoropropane-1-sulfonic acid
CID 88903471
O-(6,6-difluoro-5-methylhex-3-enyl) N,N-diethylcarbamothioate
CID 173145927
2-acetyloxy-1,1-difluorobutane-1-sulfonic acid
CID 129070755
O-[[4-(diethylcarbamothioyloxymethyl)phenyl]methyl] N,N-diethylcarbamothioate
CID 88619040
1,1,2-trifluoro-3-(2,2,3-trimethyl-8-oxo-7-oxatricyclo[4.2.0.01,3]octane-6-carbonyl)oxypropane-1-sulfonic acid
CID 123681124
1,1,2-trifluoro-3-(1-formyloxy-2,2,3-trimethylcyclopentanecarbonyl)oxypropane-1-sulfonic acid
CID 118861925

Frequently Asked Questions

What is the IUPAC name of 3-(diethylcarbamothioyloxy)-1,1,2-trifluoropropane-1-sulfonic acid?
The IUPAC name of 3-(diethylcarbamothioyloxy)-1,1,2-trifluoropropane-1-sulfonic acid (CID 58422508) is 3-(diethylcarbamothioyloxy)-1,1,2-trifluoropropane-1-sulfonic acid.
What is the SMILES notation for 3-(diethylcarbamothioyloxy)-1,1,2-trifluoropropane-1-sulfonic acid?
The canonical SMILES for 3-(diethylcarbamothioyloxy)-1,1,2-trifluoropropane-1-sulfonic acid is CCN(CC)C(=S)OCC(F)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 3-(diethylcarbamothioyloxy)-1,1,2-trifluoropropane-1-sulfonic acid?
The InChIKey is VLSLJPYXWAVHRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F3NO4S2/c1-3-12(4-2)7(17)16-5-6(9)8(10,11)18(13,14)15/h6H,3-5H2,1-2H3,(H,13,14,15).
What are the key properties of 3-(diethylcarbamothioyloxy)-1,1,2-trifluoropropane-1-sulfonic acid?
3-(diethylcarbamothioyloxy)-1,1,2-trifluoropropane-1-sulfonic acid has a molecular weight of 309.33 g/mol, XLogP of 1.45, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diethylcarbamothioyloxy)-1,1,2-trifluoropropane-1-sulfonic acid is sourced from PubChem (CID 58422508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).