2-sulfanylethyl 1,3-bis(sulfanyl)propane-2-sulfonate

C5H12O3S4 — CID 174640174

IUPAC2-sulfanylethyl 1,3-bis(sulfanyl)propane-2-sulfonate
SMILESO=S(=O)(OCCS)C(CS)CS
InChIInChI=1S/C5H12O3S4/c6-12(7,8-1-2-9)5(3-10)4-11/h5,9-11H,1-4H2
InChIKeyMUSMWCKRWZNPPK-UHFFFAOYSA-N
MW248.42 g/mol
LogP0.49
Rot. Bonds6

About 2-sulfanylethyl 1,3-bis(sulfanyl)propane-2-sulfonate

2-sulfanylethyl 1,3-bis(sulfanyl)propane-2-sulfonate (PubChem CID 174640174) has the molecular formula C5H12O3S4 and a molecular weight of 248.42 g/mol. Its IUPAC name is 2-sulfanylethyl 1,3-bis(sulfanyl)propane-2-sulfonate.

Molecular Properties

Compound Name2-sulfanylethyl 1,3-bis(sulfanyl)propane-2-sulfonate
PubChem CID174640174
Molecular FormulaC5H12O3S4
Molecular Weight248.42 g/mol
Exact Mass247.97
IUPAC Name2-sulfanylethyl 1,3-bis(sulfanyl)propane-2-sulfonate
SMILESO=S(=O)(OCCS)C(CS)CS
InChIInChI=1S/C5H12O3S4/c6-12(7,8-1-2-9)5(3-10)4-11/h5,9-11H,1-4H2
InChIKeyMUSMWCKRWZNPPK-UHFFFAOYSA-N
XLogP0.49
TPSA43.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.42
LogP ≤ 50.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

methyl 2-sulfanylethyl sulfate
CID 58758404
dodecyl 2-sulfanylethyl sulfate
CID 88509684
propyl propane-2-sulfonate
CID 19702370
1-silylsulfonyloxy-3-sulfanylpropane
CID 175054510
bis(11-sulfanylundecyl) sulfate
CID 87552844
1-O-methyl 1-O'-propyl propane-1,1-disulfonate
CID 174850262
12-sulfanyldodecyl hydrogen sulfate
CID 118452917
3-aminopropyl undecane-3-sulfonate
CID 174455247
2,3-bis(sulfanyl)propyl 2,3-bis(sulfanyl)propane-1-sulfonate
CID 137350235
2-[2-(2-sulfanylethoxy)ethoxy]ethanethiol
CID 159182397
azane;propyl pentane-2-sulfonate
CID 174806625
2-[1-(2-sulfanylethoxy)ethoxy]ethanethiol
CID 22992648

Frequently Asked Questions

What is the IUPAC name of 2-sulfanylethyl 1,3-bis(sulfanyl)propane-2-sulfonate?
The IUPAC name of 2-sulfanylethyl 1,3-bis(sulfanyl)propane-2-sulfonate (CID 174640174) is 2-sulfanylethyl 1,3-bis(sulfanyl)propane-2-sulfonate.
What is the SMILES notation for 2-sulfanylethyl 1,3-bis(sulfanyl)propane-2-sulfonate?
The canonical SMILES for 2-sulfanylethyl 1,3-bis(sulfanyl)propane-2-sulfonate is O=S(=O)(OCCS)C(CS)CS.
What is the InChIKey of 2-sulfanylethyl 1,3-bis(sulfanyl)propane-2-sulfonate?
The InChIKey is MUSMWCKRWZNPPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O3S4/c6-12(7,8-1-2-9)5(3-10)4-11/h5,9-11H,1-4H2.
What are the key properties of 2-sulfanylethyl 1,3-bis(sulfanyl)propane-2-sulfonate?
2-sulfanylethyl 1,3-bis(sulfanyl)propane-2-sulfonate has a molecular weight of 248.42 g/mol, XLogP of 0.49, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanylethyl 1,3-bis(sulfanyl)propane-2-sulfonate is sourced from PubChem (CID 174640174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).