2-ethylsulfanylethyl ethanesulfonate

C6H14O3S2 — CID 139906268

IUPAC2-ethylsulfanylethyl ethanesulfonate
SMILESCCSCCOS(=O)(=O)CC
InChIInChI=1S/C6H14O3S2/c1-3-10-6-5-9-11(7,8)4-2/h3-6H2,1-2H3
InChIKeyHOWSRZWMSFVCID-UHFFFAOYSA-N
MW198.31 g/mol
LogP1.11
Rot. Bonds6

About 2-ethylsulfanylethyl ethanesulfonate

2-ethylsulfanylethyl ethanesulfonate (PubChem CID 139906268) has the molecular formula C6H14O3S2 and a molecular weight of 198.31 g/mol. Its IUPAC name is 2-ethylsulfanylethyl ethanesulfonate.

Molecular Properties

Compound Name2-ethylsulfanylethyl ethanesulfonate
PubChem CID139906268
Molecular FormulaC6H14O3S2
Molecular Weight198.31 g/mol
Exact Mass198.04
IUPAC Name2-ethylsulfanylethyl ethanesulfonate
SMILESCCSCCOS(=O)(=O)CC
InChIInChI=1S/C6H14O3S2/c1-3-10-6-5-9-11(7,8)4-2/h3-6H2,1-2H3
InChIKeyHOWSRZWMSFVCID-UHFFFAOYSA-N
XLogP1.11
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

Ethyl ethanesulfonate
CID 74704
2-(Ethylsulfonyl)ethanol
CID 10549
3-(Methylsulfanyl)propyl methanesulfonate
CID 22931856
Ethane, 1-(ethylsulfonyl)-2-(methylthio)-
CID 184429
Methoxyethyl methyl sulfone
CID 13636059
1-Methylsulfinyl-2-(2-(methylthio)ethylsulfonyl)ethane
CID 126252
1,1'-Sulfonylbis(2-(methylthio)ethane)
CID 15089716
1-(Ethylsulfinyl)-2-methoxyethane
CID 13776885
1-Methoxy-2-(2-methoxyethanesulfonyl)ethane
CID 15150067
1-Ethoxy-2-methylsulfonylethane
CID 57638474
1-Ethanesulfonyl-2-methoxy-ethane
CID 58973659
Ethyl 2-ethoxysulfonyloxyethanesulfonate
CID 90830549

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanylethyl ethanesulfonate?
The IUPAC name of 2-ethylsulfanylethyl ethanesulfonate (CID 139906268) is 2-ethylsulfanylethyl ethanesulfonate.
What is the SMILES notation for 2-ethylsulfanylethyl ethanesulfonate?
The canonical SMILES for 2-ethylsulfanylethyl ethanesulfonate is CCSCCOS(=O)(=O)CC.
What is the InChIKey of 2-ethylsulfanylethyl ethanesulfonate?
The InChIKey is HOWSRZWMSFVCID-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O3S2/c1-3-10-6-5-9-11(7,8)4-2/h3-6H2,1-2H3.
What are the key properties of 2-ethylsulfanylethyl ethanesulfonate?
2-ethylsulfanylethyl ethanesulfonate has a molecular weight of 198.31 g/mol, XLogP of 1.11, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanylethyl ethanesulfonate is sourced from PubChem (CID 139906268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).