4-(2,2-diethoxyethylsulfanyl)butanoic acid

C10H20O4S — CID 123583611

IUPAC4-(2,2-diethoxyethylsulfanyl)butanoic acid
SMILESCCOC(CSCCCC(=O)O)OCC
InChIInChI=1S/C10H20O4S/c1-3-13-10(14-4-2)8-15-7-5-6-9(11)12/h10H,3-8H2,1-2H3,(H,11,12)
InChIKeySDMHMIAZOXLWHA-UHFFFAOYSA-N
MW236.33 g/mol
LogP1.98
Rot. Bonds10

About 4-(2,2-diethoxyethylsulfanyl)butanoic acid

4-(2,2-diethoxyethylsulfanyl)butanoic acid (PubChem CID 123583611) has the molecular formula C10H20O4S and a molecular weight of 236.33 g/mol. Its IUPAC name is 4-(2,2-diethoxyethylsulfanyl)butanoic acid.

Molecular Properties

Compound Name4-(2,2-diethoxyethylsulfanyl)butanoic acid
PubChem CID123583611
Molecular FormulaC10H20O4S
Molecular Weight236.33 g/mol
Exact Mass236.11
IUPAC Name4-(2,2-diethoxyethylsulfanyl)butanoic acid
SMILESCCOC(CSCCCC(=O)O)OCC
InChIInChI=1S/C10H20O4S/c1-3-13-10(14-4-2)8-15-7-5-6-9(11)12/h10H,3-8H2,1-2H3,(H,11,12)
InChIKeySDMHMIAZOXLWHA-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'}

Analyze 4-(2,2-diethoxyethylsulfanyl)butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(3-Butoxy-3-oxopropyl)sulfanylpropanoic acid
CID 248450
Methyl 3-[(2,2-diethoxyethyl)sulfanyl]propanoate
CID 13306479
1-Ethylsulfanylcarbonyloxyethyl butanoate
CID 14800997
4-(2-Ethoxy-2-oxoethyl)sulfanylbutanoic acid
CID 17896811
2-(1-Oxo-1-propan-2-yloxybutan-2-yl)sulfanylbutanoic acid
CID 21516941
3-[3-(1,1-Diethoxyethoxy)-3-oxopropyl]sulfanylpropanoic acid
CID 53984572
1-Butoxyethyl 3-methylsulfanylpropanoate
CID 54415731
3-(3,3-Diethoxypropylsulfanyl)propanoic acid
CID 57105517
2-(2,2-Diethoxyethylsulfanyl)acetic acid
CID 81095194
Ethyl 4-(2,2-diethoxyethylsulfanyl)butanoate
CID 85982786
2-(1-Butanoyloxypropylsulfanyl)acetic acid
CID 87960957
2-(1-Butanoyloxybutylsulfanyl)acetic acid
CID 87961447

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-diethoxyethylsulfanyl)butanoic acid?
The IUPAC name of 4-(2,2-diethoxyethylsulfanyl)butanoic acid (CID 123583611) is 4-(2,2-diethoxyethylsulfanyl)butanoic acid.
What is the SMILES notation for 4-(2,2-diethoxyethylsulfanyl)butanoic acid?
The canonical SMILES for 4-(2,2-diethoxyethylsulfanyl)butanoic acid is CCOC(CSCCCC(=O)O)OCC.
What is the InChIKey of 4-(2,2-diethoxyethylsulfanyl)butanoic acid?
The InChIKey is SDMHMIAZOXLWHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O4S/c1-3-13-10(14-4-2)8-15-7-5-6-9(11)12/h10H,3-8H2,1-2H3,(H,11,12).
What are the key properties of 4-(2,2-diethoxyethylsulfanyl)butanoic acid?
4-(2,2-diethoxyethylsulfanyl)butanoic 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 4-(2,2-diethoxyethylsulfanyl)butanoic acid is sourced from PubChem (CID 123583611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).