3-(2,3-dihydroxypropylsulfanyl)propane-1-sulfonic acid

C6H14O5S2 — CID 87899805

IUPAC3-(2,3-dihydroxypropylsulfanyl)propane-1-sulfonic acid
SMILESO=S(=O)(O)CCCSCC(O)CO
InChIInChI=1S/C6H14O5S2/c7-4-6(8)5-12-2-1-3-13(9,10)11/h6-8H,1-5H2,(H,9,10,11)
InChIKeyNKDAFFJYFXEJPS-UHFFFAOYSA-N
MW230.31 g/mol
LogP-0.65
Rot. Bonds7

About 3-(2,3-dihydroxypropylsulfanyl)propane-1-sulfonic acid

3-(2,3-dihydroxypropylsulfanyl)propane-1-sulfonic acid (PubChem CID 87899805) has the molecular formula C6H14O5S2 and a molecular weight of 230.31 g/mol. Its IUPAC name is 3-(2,3-dihydroxypropylsulfanyl)propane-1-sulfonic acid.

Molecular Properties

Compound Name3-(2,3-dihydroxypropylsulfanyl)propane-1-sulfonic acid
PubChem CID87899805
Molecular FormulaC6H14O5S2
Molecular Weight230.31 g/mol
Exact Mass230.03
IUPAC Name3-(2,3-dihydroxypropylsulfanyl)propane-1-sulfonic acid
SMILESO=S(=O)(O)CCCSCC(O)CO
InChIInChI=1S/C6H14O5S2/c7-4-6(8)5-12-2-1-3-13(9,10)11/h6-8H,1-5H2,(H,9,10,11)
InChIKeyNKDAFFJYFXEJPS-UHFFFAOYSA-N
XLogP-0.65
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 5-0.65
H-Bond Donors ≤ 53
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydroxypropylsulfanyl)propane-1-sulfonic acid?
The IUPAC name of 3-(2,3-dihydroxypropylsulfanyl)propane-1-sulfonic acid (CID 87899805) is 3-(2,3-dihydroxypropylsulfanyl)propane-1-sulfonic acid.
What is the SMILES notation for 3-(2,3-dihydroxypropylsulfanyl)propane-1-sulfonic acid?
The canonical SMILES for 3-(2,3-dihydroxypropylsulfanyl)propane-1-sulfonic acid is O=S(=O)(O)CCCSCC(O)CO.
What is the InChIKey of 3-(2,3-dihydroxypropylsulfanyl)propane-1-sulfonic acid?
The InChIKey is NKDAFFJYFXEJPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O5S2/c7-4-6(8)5-12-2-1-3-13(9,10)11/h6-8H,1-5H2,(H,9,10,11).
What are the key properties of 3-(2,3-dihydroxypropylsulfanyl)propane-1-sulfonic acid?
3-(2,3-dihydroxypropylsulfanyl)propane-1-sulfonic acid has a molecular weight of 230.31 g/mol, XLogP of -0.65, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydroxypropylsulfanyl)propane-1-sulfonic acid is sourced from PubChem (CID 87899805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).