3-methyl-2-oxo-1-(2-propyl-1,3-dithiolan-4-yl)but-3-ene-1-sulfonic acid

C11H18O4S3 — CID 174449629

IUPAC3-methyl-2-oxo-1-(2-propyl-1,3-dithiolan-4-yl)but-3-ene-1-sulfonic acid
SMILESC=C(C)C(=O)C(C1CSC(CCC)S1)S(=O)(=O)O
InChIInChI=1S/C11H18O4S3/c1-4-5-9-16-6-8(17-9)11(18(13,14)15)10(12)7(2)3/h8-9,11H,2,4-6H2,1,3H3,(H,13,14,15)
InChIKeyGPKDEYVSCONUDZ-UHFFFAOYSA-N
MW310.46 g/mol
LogP2.36
Rot. Bonds6

About 3-methyl-2-oxo-1-(2-propyl-1,3-dithiolan-4-yl)but-3-ene-1-sulfonic acid

3-methyl-2-oxo-1-(2-propyl-1,3-dithiolan-4-yl)but-3-ene-1-sulfonic acid (PubChem CID 174449629) has the molecular formula C11H18O4S3 and a molecular weight of 310.46 g/mol. Its IUPAC name is 3-methyl-2-oxo-1-(2-propyl-1,3-dithiolan-4-yl)but-3-ene-1-sulfonic acid.

Molecular Properties

Compound Name3-methyl-2-oxo-1-(2-propyl-1,3-dithiolan-4-yl)but-3-ene-1-sulfonic acid
PubChem CID174449629
Molecular FormulaC11H18O4S3
Molecular Weight310.46 g/mol
Exact Mass310.04
IUPAC Name3-methyl-2-oxo-1-(2-propyl-1,3-dithiolan-4-yl)but-3-ene-1-sulfonic acid
SMILESC=C(C)C(=O)C(C1CSC(CCC)S1)S(=O)(=O)O
InChIInChI=1S/C11H18O4S3/c1-4-5-9-16-6-8(17-9)11(18(13,14)15)10(12)7(2)3/h8-9,11H,2,4-6H2,1,3H3,(H,13,14,15)
InChIKeyGPKDEYVSCONUDZ-UHFFFAOYSA-N
XLogP2.36
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.46
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-oxo-1-(2-propyl-1,3-dithiolan-4-yl)but-3-ene-1-sulfonic acid?
The IUPAC name of 3-methyl-2-oxo-1-(2-propyl-1,3-dithiolan-4-yl)but-3-ene-1-sulfonic acid (CID 174449629) is 3-methyl-2-oxo-1-(2-propyl-1,3-dithiolan-4-yl)but-3-ene-1-sulfonic acid.
What is the SMILES notation for 3-methyl-2-oxo-1-(2-propyl-1,3-dithiolan-4-yl)but-3-ene-1-sulfonic acid?
The canonical SMILES for 3-methyl-2-oxo-1-(2-propyl-1,3-dithiolan-4-yl)but-3-ene-1-sulfonic acid is C=C(C)C(=O)C(C1CSC(CCC)S1)S(=O)(=O)O.
What is the InChIKey of 3-methyl-2-oxo-1-(2-propyl-1,3-dithiolan-4-yl)but-3-ene-1-sulfonic acid?
The InChIKey is GPKDEYVSCONUDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O4S3/c1-4-5-9-16-6-8(17-9)11(18(13,14)15)10(12)7(2)3/h8-9,11H,2,4-6H2,1,3H3,(H,13,14,15).
What are the key properties of 3-methyl-2-oxo-1-(2-propyl-1,3-dithiolan-4-yl)but-3-ene-1-sulfonic acid?
3-methyl-2-oxo-1-(2-propyl-1,3-dithiolan-4-yl)but-3-ene-1-sulfonic acid has a molecular weight of 310.46 g/mol, XLogP of 2.36, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-oxo-1-(2-propyl-1,3-dithiolan-4-yl)but-3-ene-1-sulfonic acid is sourced from PubChem (CID 174449629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).