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'}

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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).