3-(3,3-diethoxypropylsulfanyl)propanoic acid

C10H20O4S — CID 57105517

IUPAC3-(3,3-diethoxypropylsulfanyl)propanoic acid
SMILESCCOC(CCSCCC(=O)O)OCC
InChIInChI=1S/C10H20O4S/c1-3-13-10(14-4-2)6-8-15-7-5-9(11)12/h10H,3-8H2,1-2H3,(H,11,12)
InChIKeyXJHPKVBCZSJTEA-UHFFFAOYSA-N
MW236.33 g/mol
LogP1.98
Rot. Bonds10

About 3-(3,3-diethoxypropylsulfanyl)propanoic acid

3-(3,3-diethoxypropylsulfanyl)propanoic acid (PubChem CID 57105517) has the molecular formula C10H20O4S and a molecular weight of 236.33 g/mol. Its IUPAC name is 3-(3,3-diethoxypropylsulfanyl)propanoic acid.

Molecular Properties

Compound Name3-(3,3-diethoxypropylsulfanyl)propanoic acid
PubChem CID57105517
Molecular FormulaC10H20O4S
Molecular Weight236.33 g/mol
Exact Mass236.11
IUPAC Name3-(3,3-diethoxypropylsulfanyl)propanoic acid
SMILESCCOC(CCSCCC(=O)O)OCC
InChIInChI=1S/C10H20O4S/c1-3-13-10(14-4-2)6-8-15-7-5-9(11)12/h10H,3-8H2,1-2H3,(H,11,12)
InChIKeyXJHPKVBCZSJTEA-UHFFFAOYSA-N
XLogP1.98
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.33
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-Butoxy-3-oxopropyl)sulfanylpropanoic acid
CID 248450
Methyl 3-[(2,2-diethoxyethyl)sulfanyl]propanoate
CID 13306479
3-(3-Ethoxy-3-oxopropyl)sulfanylpropanoic acid
CID 18003352
Methyl 3-(1,1-diethoxyethylsulfanyl)propanoate
CID 20456557
Ethyl [(2,2-diethoxyethyl)sulfanyl]acetate
CID 22284188
(1-Acetyloxy-3-methylsulfanylpropyl) acetate
CID 53831271
3-[3-(1,1-Diethoxyethoxy)-3-oxopropyl]sulfanylpropanoic acid
CID 53984572
1-Butoxyethyl 3-methylsulfanylpropanoate
CID 54415731
Dibutyl-[2-oxo-2-(propanoyloxymethoxy)ethyl]sulfanium
CID 58780121
3-(3-Ethoxypropylsulfanyl)propanoic acid
CID 65176502
2-(2,2-Diethoxyethylsulfanyl)acetic acid
CID 81095194
Ethyl 4-(2,2-diethoxyethylsulfanyl)butanoate
CID 85982786

Frequently Asked Questions

What is the IUPAC name of 3-(3,3-diethoxypropylsulfanyl)propanoic acid?
The IUPAC name of 3-(3,3-diethoxypropylsulfanyl)propanoic acid (CID 57105517) is 3-(3,3-diethoxypropylsulfanyl)propanoic acid.
What is the SMILES notation for 3-(3,3-diethoxypropylsulfanyl)propanoic acid?
The canonical SMILES for 3-(3,3-diethoxypropylsulfanyl)propanoic acid is CCOC(CCSCCC(=O)O)OCC.
What is the InChIKey of 3-(3,3-diethoxypropylsulfanyl)propanoic acid?
The InChIKey is XJHPKVBCZSJTEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O4S/c1-3-13-10(14-4-2)6-8-15-7-5-9(11)12/h10H,3-8H2,1-2H3,(H,11,12).
What are the key properties of 3-(3,3-diethoxypropylsulfanyl)propanoic acid?
3-(3,3-diethoxypropylsulfanyl)propanoic acid has a molecular weight of 236.33 g/mol, XLogP of 1.98, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-diethoxypropylsulfanyl)propanoic acid is sourced from PubChem (CID 57105517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).