3-(2-hydroxy-3,3-dimethoxypropyl)sulfanylpropanoic acid

C8H16O5S — CID 59483277

IUPAC3-(2-hydroxy-3,3-dimethoxypropyl)sulfanylpropanoic acid
SMILESCOC(OC)C(O)CSCCC(=O)O
InChIInChI=1S/C8H16O5S/c1-12-8(13-2)6(9)5-14-4-3-7(10)11/h6,8-9H,3-5H2,1-2H3,(H,10,11)
InChIKeyUMBNDRFIIQKRSC-UHFFFAOYSA-N
MW224.28 g/mol
LogP0.17
Rot. Bonds8

About 3-(2-hydroxy-3,3-dimethoxypropyl)sulfanylpropanoic acid

3-(2-hydroxy-3,3-dimethoxypropyl)sulfanylpropanoic acid (PubChem CID 59483277) has the molecular formula C8H16O5S and a molecular weight of 224.28 g/mol. Its IUPAC name is 3-(2-hydroxy-3,3-dimethoxypropyl)sulfanylpropanoic acid.

Molecular Properties

Compound Name3-(2-hydroxy-3,3-dimethoxypropyl)sulfanylpropanoic acid
PubChem CID59483277
Molecular FormulaC8H16O5S
Molecular Weight224.28 g/mol
Exact Mass224.07
IUPAC Name3-(2-hydroxy-3,3-dimethoxypropyl)sulfanylpropanoic acid
SMILESCOC(OC)C(O)CSCCC(=O)O
InChIInChI=1S/C8H16O5S/c1-12-8(13-2)6(9)5-14-4-3-7(10)11/h6,8-9H,3-5H2,1-2H3,(H,10,11)
InChIKeyUMBNDRFIIQKRSC-UHFFFAOYSA-N
XLogP0.17
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-(3-hydroxy-2-methylpentyl)sulfanylpropanoic acid
CID 153445051
3-(2-methylbutylsulfanyl)propanoic acid
CID 62105843
3-(2-methoxyethylsulfanyl)propanoic acid
CID 24706502
3-[2-(2-methoxypropanoylamino)ethylsulfanyl]propanoic acid
CID 115731565
3-(3-methoxypropylsulfanyl)propanoic acid
CID 60779029
sodium;3-(2-carboxyethylsulfanyl)propanoic acid;hydride
CID 173005552
3-(4-methoxy-4-oxobutyl)sulfanylpropanoic acid
CID 43377714
3-(hydroxymethylsulfanyl)propanoic acid
CID 54452480
3-(5-methoxypentylsulfanyl)propanoic acid
CID 57305032
3-(2-carboxyethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 75210731
3-(2-oxopropylsulfanyl)propanoic acid
CID 12024482
5-(2-methylpropylsulfanyl)pentanoic acid
CID 28982152

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxy-3,3-dimethoxypropyl)sulfanylpropanoic acid?
The IUPAC name of 3-(2-hydroxy-3,3-dimethoxypropyl)sulfanylpropanoic acid (CID 59483277) is 3-(2-hydroxy-3,3-dimethoxypropyl)sulfanylpropanoic acid.
What is the SMILES notation for 3-(2-hydroxy-3,3-dimethoxypropyl)sulfanylpropanoic acid?
The canonical SMILES for 3-(2-hydroxy-3,3-dimethoxypropyl)sulfanylpropanoic acid is COC(OC)C(O)CSCCC(=O)O.
What is the InChIKey of 3-(2-hydroxy-3,3-dimethoxypropyl)sulfanylpropanoic acid?
The InChIKey is UMBNDRFIIQKRSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O5S/c1-12-8(13-2)6(9)5-14-4-3-7(10)11/h6,8-9H,3-5H2,1-2H3,(H,10,11).
What are the key properties of 3-(2-hydroxy-3,3-dimethoxypropyl)sulfanylpropanoic acid?
3-(2-hydroxy-3,3-dimethoxypropyl)sulfanylpropanoic acid has a molecular weight of 224.28 g/mol, XLogP of 0.17, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxy-3,3-dimethoxypropyl)sulfanylpropanoic acid is sourced from PubChem (CID 59483277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).