2-methyl-3-(3-sulfanylpropanoyloxy)-2-(3-sulfanylpropanoyloxymethyl)propanoic acid

C11H18O6S2 — CID 3017743

IUPAC2-methyl-3-(3-sulfanylpropanoyloxy)-2-(3-sulfanylpropanoyloxymethyl)propanoic acid
SMILESCC(COC(=O)CCS)(COC(=O)CCS)C(=O)O
InChIInChI=1S/C11H18O6S2/c1-11(10(14)15,6-16-8(12)2-4-18)7-17-9(13)3-5-19/h18-19H,2-7H2,1H3,(H,14,15)
InChIKeyWFYBQZGINNOOHO-UHFFFAOYSA-N
MW310.39 g/mol
LogP0.80
Rot. Bonds9

About 2-methyl-3-(3-sulfanylpropanoyloxy)-2-(3-sulfanylpropanoyloxymethyl)propanoic acid

2-methyl-3-(3-sulfanylpropanoyloxy)-2-(3-sulfanylpropanoyloxymethyl)propanoic acid (PubChem CID 3017743) has the molecular formula C11H18O6S2 and a molecular weight of 310.39 g/mol. Its IUPAC name is 2-methyl-3-(3-sulfanylpropanoyloxy)-2-(3-sulfanylpropanoyloxymethyl)propanoic acid.

Molecular Properties

Compound Name2-methyl-3-(3-sulfanylpropanoyloxy)-2-(3-sulfanylpropanoyloxymethyl)propanoic acid
PubChem CID3017743
Molecular FormulaC11H18O6S2
Molecular Weight310.39 g/mol
Exact Mass310.05
IUPAC Name2-methyl-3-(3-sulfanylpropanoyloxy)-2-(3-sulfanylpropanoyloxymethyl)propanoic acid
SMILESCC(COC(=O)CCS)(COC(=O)CCS)C(=O)O
InChIInChI=1S/C11H18O6S2/c1-11(10(14)15,6-16-8(12)2-4-18)7-17-9(13)3-5-19/h18-19H,2-7H2,1H3,(H,14,15)
InChIKeyWFYBQZGINNOOHO-UHFFFAOYSA-N
XLogP0.80
TPSA89.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-methyl-3-(3-sulfanylpropanoyloxy)-2-(3-sulfanylpropanoyloxymethyl)propanoic 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

[2,2-dimethyl-3-(3-sulfanylpropanoyloxy)propyl] 3-sulfanylpropanoate
CID 19743124
2-methyl-3-nonanoyloxy-2-(nonanoyloxymethyl)propanoic acid
CID 101204578
[3-(2-sulfanylacetyl)oxy-2,2-bis[(2-sulfanylacetyl)oxymethyl]propyl] 2-sulfanylacetate;[3-(3-sulfanylpropanoyloxy)-2,2-bis(3-sulfanylpropanoyloxymethyl)propyl] 3-sulfanylpropanoate
CID 87127692
propane;3-sulfanylpropanoyloxymethyl 3-sulfanylpropanoate
CID 88805997
ethyl 3-sulfanylpropanoate
CID 21625
2-methyl-3-octadec-9-enoyloxy-2-(octadec-9-enoyloxymethyl)propanoic acid
CID 54198409
3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoic acid
CID 20815886
bis(2,2-bis(hydroxymethyl)propane-1,3-diol);hexakis(2-sulfanylacetic acid);[3-(3-sulfanylpropanoyloxy)-2,2-bis(3-sulfanylpropanoyloxymethyl)propyl] 3-sulfanylpropanoate
CID 173171267
zinc;3-oxo-3-[3-(3-sulfidopropanoyloxy)-2,2-bis(3-sulfidopropanoyloxymethyl)propoxy]propane-1-thiolate;[3-(3-sulfanylpropanoyloxy)-2,2-bis(3-sulfanylpropanoyloxymethyl)propyl] 3-sulfanylpropanoate
CID 158456148
[2-(4-sulfanylbut-1-en-2-yloxymethyl)-3-(3-sulfanylpropanoyloxy)-2-(3-sulfanylpropanoyloxymethyl)propyl] 3-sulfanylpropanoate
CID 88922889
azane;ethyl 3-sulfanylpropanoate;hydrate
CID 174908261
3-butanoyloxy-2,2-dimethylpropanoic acid
CID 54315493

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(3-sulfanylpropanoyloxy)-2-(3-sulfanylpropanoyloxymethyl)propanoic acid?
The IUPAC name of 2-methyl-3-(3-sulfanylpropanoyloxy)-2-(3-sulfanylpropanoyloxymethyl)propanoic acid (CID 3017743) is 2-methyl-3-(3-sulfanylpropanoyloxy)-2-(3-sulfanylpropanoyloxymethyl)propanoic acid.
What is the SMILES notation for 2-methyl-3-(3-sulfanylpropanoyloxy)-2-(3-sulfanylpropanoyloxymethyl)propanoic acid?
The canonical SMILES for 2-methyl-3-(3-sulfanylpropanoyloxy)-2-(3-sulfanylpropanoyloxymethyl)propanoic acid is CC(COC(=O)CCS)(COC(=O)CCS)C(=O)O.
What is the InChIKey of 2-methyl-3-(3-sulfanylpropanoyloxy)-2-(3-sulfanylpropanoyloxymethyl)propanoic acid?
The InChIKey is WFYBQZGINNOOHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O6S2/c1-11(10(14)15,6-16-8(12)2-4-18)7-17-9(13)3-5-19/h18-19H,2-7H2,1H3,(H,14,15).
What are the key properties of 2-methyl-3-(3-sulfanylpropanoyloxy)-2-(3-sulfanylpropanoyloxymethyl)propanoic acid?
2-methyl-3-(3-sulfanylpropanoyloxy)-2-(3-sulfanylpropanoyloxymethyl)propanoic acid has a molecular weight of 310.39 g/mol, XLogP of 0.80, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(3-sulfanylpropanoyloxy)-2-(3-sulfanylpropanoyloxymethyl)propanoic acid is sourced from PubChem (CID 3017743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).