3-ethylsulfanyl-1-hydroxypropane-1-sulfonic acid

C5H12O4S2 — CID 103574069

IUPAC3-ethylsulfanyl-1-hydroxypropane-1-sulfonic acid
SMILESCCSCCC(O)S(=O)(=O)O
InChIInChI=1S/C5H12O4S2/c1-2-10-4-3-5(6)11(7,8)9/h5-6H,2-4H2,1H3,(H,7,8,9)
InChIKeyKNLUNTXBEPKRDR-UHFFFAOYSA-N
MW200.28 g/mol
LogP0.34
Rot. Bonds5

About 3-ethylsulfanyl-1-hydroxypropane-1-sulfonic acid

3-ethylsulfanyl-1-hydroxypropane-1-sulfonic acid (PubChem CID 103574069) has the molecular formula C5H12O4S2 and a molecular weight of 200.28 g/mol. Its IUPAC name is 3-ethylsulfanyl-1-hydroxypropane-1-sulfonic acid.

Molecular Properties

Compound Name3-ethylsulfanyl-1-hydroxypropane-1-sulfonic acid
PubChem CID103574069
Molecular FormulaC5H12O4S2
Molecular Weight200.28 g/mol
Exact Mass200.02
IUPAC Name3-ethylsulfanyl-1-hydroxypropane-1-sulfonic acid
SMILESCCSCCC(O)S(=O)(=O)O
InChIInChI=1S/C5H12O4S2/c1-2-10-4-3-5(6)11(7,8)9/h5-6H,2-4H2,1H3,(H,7,8,9)
InChIKeyKNLUNTXBEPKRDR-UHFFFAOYSA-N
XLogP0.34
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Related Compounds

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2-(2-ethylsulfanylethyl)propanedioic acid
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sodium 1-hydroxydecane-1-sulfonic acid
CID 23131177
CID 170846812
CID 170846812
4-(2-ethylsulfanylethylsulfanyl)-1-(thiiran-2-yl)butane-2-sulfonic acid
CID 174820316
4-ethyl-1-ethylsulfanylhexan-3-ol
CID 116504800
4-amino-1-ethylsulfanyl-4-methylpentan-3-ol
CID 116504442
2-amino-5-ethylsulfanyl-3-hydroxypentanoic acid
CID 116504445
5-ethylsulfanyl-2-hydroxypentanoic acid
CID 87148073
2-(2-ethylsulfanylethylsulfanyl)ethanesulfonic acid;sulfur trioxide
CID 162124734
N-(4-ethylsulfanylbutan-2-yl)-2-methylpropanamide
CID 115662209

Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfanyl-1-hydroxypropane-1-sulfonic acid?
The IUPAC name of 3-ethylsulfanyl-1-hydroxypropane-1-sulfonic acid (CID 103574069) is 3-ethylsulfanyl-1-hydroxypropane-1-sulfonic acid.
What is the SMILES notation for 3-ethylsulfanyl-1-hydroxypropane-1-sulfonic acid?
The canonical SMILES for 3-ethylsulfanyl-1-hydroxypropane-1-sulfonic acid is CCSCCC(O)S(=O)(=O)O.
What is the InChIKey of 3-ethylsulfanyl-1-hydroxypropane-1-sulfonic acid?
The InChIKey is KNLUNTXBEPKRDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O4S2/c1-2-10-4-3-5(6)11(7,8)9/h5-6H,2-4H2,1H3,(H,7,8,9).
What are the key properties of 3-ethylsulfanyl-1-hydroxypropane-1-sulfonic acid?
3-ethylsulfanyl-1-hydroxypropane-1-sulfonic acid has a molecular weight of 200.28 g/mol, XLogP of 0.34, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfanyl-1-hydroxypropane-1-sulfonic acid is sourced from PubChem (CID 103574069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).