3-(2-sulfanylpropanoyloxy)propane-1-sulfonic acid

C6H12O5S2 — CID 57246058

IUPAC3-(2-sulfanylpropanoyloxy)propane-1-sulfonic acid
SMILESCC(S)C(=O)OCCCS(=O)(=O)O
InChIInChI=1S/C6H12O5S2/c1-5(12)6(7)11-3-2-4-13(8,9)10/h5,12H,2-4H2,1H3,(H,8,9,10)
InChIKeyRZJTZGNMTCFQMQ-UHFFFAOYSA-N
MW228.29 g/mol
LogP0.13
Rot. Bonds5

About 3-(2-sulfanylpropanoyloxy)propane-1-sulfonic acid

3-(2-sulfanylpropanoyloxy)propane-1-sulfonic acid (PubChem CID 57246058) has the molecular formula C6H12O5S2 and a molecular weight of 228.29 g/mol. Its IUPAC name is 3-(2-sulfanylpropanoyloxy)propane-1-sulfonic acid.

Molecular Properties

Compound Name3-(2-sulfanylpropanoyloxy)propane-1-sulfonic acid
PubChem CID57246058
Molecular FormulaC6H12O5S2
Molecular Weight228.29 g/mol
Exact Mass228.01
IUPAC Name3-(2-sulfanylpropanoyloxy)propane-1-sulfonic acid
SMILESCC(S)C(=O)OCCCS(=O)(=O)O
InChIInChI=1S/C6H12O5S2/c1-5(12)6(7)11-3-2-4-13(8,9)10/h5,12H,2-4H2,1H3,(H,8,9,10)
InChIKeyRZJTZGNMTCFQMQ-UHFFFAOYSA-N
XLogP0.13
TPSA80.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

sodium;hydride;2-(2-sulfanylpropanoyloxy)ethanesulfonic acid
CID 173051395
3-(2,3,3-trimethylbutanoyloxy)propane-1-sulfonic acid
CID 89331027
3-(2-ethyl-3-methylbutanoyl)oxypropane-1-sulfonic acid
CID 170212209
3-methoxypropyl 2-sulfanylpropanoate
CID 107018238
3-[(Z)-4-oxo-4-(3-sulfopropoxy)but-2-enoyl]oxypropane-1-sulfonic acid
CID 87428104
2-fluoroethyl 2-sulfanylpropanoate
CID 154185031
carbamothioic S-acid;3-carbamothioyloxypropane-1-sulfonic acid;methane
CID 173003952
3-amino-4-butoxy-4-oxobutane-1-sulfonic acid
CID 6426990
3-heptanoyloxypropane-1-sulfonic acid
CID 165097542
sodium;3-but-2-enoyloxypropane-1-sulfonic acid;hydride
CID 173057738
potassium 3-prop-2-enoyloxypropane-1-sulfonic acid
CID 22045911
3-[2-ethyl-4-[hydroxy(phosphonooxy)phosphoryl]pentanoyl]oxypropane-1-sulfonic acid
CID 164800900

Frequently Asked Questions

What is the IUPAC name of 3-(2-sulfanylpropanoyloxy)propane-1-sulfonic acid?
The IUPAC name of 3-(2-sulfanylpropanoyloxy)propane-1-sulfonic acid (CID 57246058) is 3-(2-sulfanylpropanoyloxy)propane-1-sulfonic acid.
What is the SMILES notation for 3-(2-sulfanylpropanoyloxy)propane-1-sulfonic acid?
The canonical SMILES for 3-(2-sulfanylpropanoyloxy)propane-1-sulfonic acid is CC(S)C(=O)OCCCS(=O)(=O)O.
What is the InChIKey of 3-(2-sulfanylpropanoyloxy)propane-1-sulfonic acid?
The InChIKey is RZJTZGNMTCFQMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O5S2/c1-5(12)6(7)11-3-2-4-13(8,9)10/h5,12H,2-4H2,1H3,(H,8,9,10).
What are the key properties of 3-(2-sulfanylpropanoyloxy)propane-1-sulfonic acid?
3-(2-sulfanylpropanoyloxy)propane-1-sulfonic acid has a molecular weight of 228.29 g/mol, XLogP of 0.13, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-sulfanylpropanoyloxy)propane-1-sulfonic acid is sourced from PubChem (CID 57246058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).