2-(3,3-diethoxypropylsulfanyl)-3-methylbutanoic acid

C12H24O4S — CID 105353715

IUPAC2-(3,3-diethoxypropylsulfanyl)-3-methylbutanoic acid
SMILESCCOC(CCSC(C(=O)O)C(C)C)OCC
InChIInChI=1S/C12H24O4S/c1-5-15-10(16-6-2)7-8-17-11(9(3)4)12(13)14/h9-11H,5-8H2,1-4H3,(H,13,14)
InChIKeyRITPWXKXGHOGTG-UHFFFAOYSA-N
MW264.39 g/mol
LogP2.62
Rot. Bonds10

About 2-(3,3-diethoxypropylsulfanyl)-3-methylbutanoic acid

2-(3,3-diethoxypropylsulfanyl)-3-methylbutanoic acid (PubChem CID 105353715) has the molecular formula C12H24O4S and a molecular weight of 264.39 g/mol. Its IUPAC name is 2-(3,3-diethoxypropylsulfanyl)-3-methylbutanoic acid.

Molecular Properties

Compound Name2-(3,3-diethoxypropylsulfanyl)-3-methylbutanoic acid
PubChem CID105353715
Molecular FormulaC12H24O4S
Molecular Weight264.39 g/mol
Exact Mass264.14
IUPAC Name2-(3,3-diethoxypropylsulfanyl)-3-methylbutanoic acid
SMILESCCOC(CCSC(C(=O)O)C(C)C)OCC
InChIInChI=1S/C12H24O4S/c1-5-15-10(16-6-2)7-8-17-11(9(3)4)12(13)14/h9-11H,5-8H2,1-4H3,(H,13,14)
InChIKeyRITPWXKXGHOGTG-UHFFFAOYSA-N
XLogP2.62
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.39
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-Oxo-2-propan-2-yloxyethyl)sulfanylmethyl]butanoic acid
CID 18434428
3-[3-(1,1-Diethoxyethoxy)-3-oxopropyl]sulfanylpropanoic acid
CID 53984572
3-(3,3-Diethoxypropylsulfanyl)propanoic acid
CID 57105517
2-[2-[3-(2-Hydroxyethoxy)-2-methyl-3-oxopropyl]sulfanylethoxymethoxy]ethyl 2-methylbutanoate
CID 59718264
(5-Acetyloxy-1,3-oxathiolan-2-yl) 2-methylbutanoate
CID 67182941
Methyl 3-(5-acetyloxy-1,3-oxathiolan-2-yl)butanoate
CID 67183152
Ethyl 4-(2,2-diethoxyethylsulfanyl)butanoate
CID 85982786
2-Hydroxyethyl 3-[2-[2-(1-hydroxy-2-methylbutoxy)ethoxymethoxy]ethylsulfanyl]-2-methylpropanoate
CID 89217058
2-(1,3-Dioxolan-2-ylmethylsulfanylmethyl)pentanoic acid
CID 123351070
4-(2,2-Diethoxyethylsulfanyl)butanoic acid
CID 123583611
1-Propylsulfanylcarbonyloxyethyl 2-methylpropanoate
CID 126709610
Methyl 2-(5-hydroxy-2-propan-2-yl-1,3-oxathiolan-4-yl)acetate
CID 134310332

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-diethoxypropylsulfanyl)-3-methylbutanoic acid?
The IUPAC name of 2-(3,3-diethoxypropylsulfanyl)-3-methylbutanoic acid (CID 105353715) is 2-(3,3-diethoxypropylsulfanyl)-3-methylbutanoic acid.
What is the SMILES notation for 2-(3,3-diethoxypropylsulfanyl)-3-methylbutanoic acid?
The canonical SMILES for 2-(3,3-diethoxypropylsulfanyl)-3-methylbutanoic acid is CCOC(CCSC(C(=O)O)C(C)C)OCC.
What is the InChIKey of 2-(3,3-diethoxypropylsulfanyl)-3-methylbutanoic acid?
The InChIKey is RITPWXKXGHOGTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O4S/c1-5-15-10(16-6-2)7-8-17-11(9(3)4)12(13)14/h9-11H,5-8H2,1-4H3,(H,13,14).
What are the key properties of 2-(3,3-diethoxypropylsulfanyl)-3-methylbutanoic acid?
2-(3,3-diethoxypropylsulfanyl)-3-methylbutanoic acid has a molecular weight of 264.39 g/mol, XLogP of 2.62, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-diethoxypropylsulfanyl)-3-methylbutanoic acid is sourced from PubChem (CID 105353715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).