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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Related Compounds

3-methyl-2-oxo-1-[2-(sulfanylmethyl)-1,3-dithiolan-4-yl]but-3-ene-1-sulfonic acid
CID 175238959
[(2R,4R)-2-propyl-1,3-dithiolan-4-yl]methanol
CID 71410701
[2-[3-[4-(2-methylprop-2-enoyloxymethyl)-1,3-dithiolan-2-yl]propyl]-1,3-dithiolan-4-yl]methyl 2-methylprop-2-enoate
CID 22602313
S-[1-[2-[[4-[1-(2-methylprop-2-enoylsulfanyl)ethyl]-1,3-dithiolan-2-yl]methylsulfanylmethylsulfanylmethyl]-1,3-dithiolan-4-yl]ethyl] 2-methylprop-2-enethioate
CID 22602317
4,5,6-trihydroxy-2,8-dimethylnona-1,8-diene-3,7-dione
CID 22245213
potassium;2-methylprop-2-enoate;propane-1-sulfonic acid
CID 175419913
[4-(2-methylprop-2-enoyl)-2-propyl-1,3-dithiolan-2-yl]methanesulfonic acid
CID 151464645
[2-[4-[[4-[4-[4-(2-methylprop-2-enoyloxymethyl)-1,3-dithiolan-2-yl]butylsulfanylmethyl]cyclohexyl]methylsulfanyl]butyl]-1,3-dithiolan-4-yl]methyl 2-methylprop-2-enoate
CID 87796437
4-(2-methylprop-2-enoyl)dodecane-2-sulfonic acid
CID 151546395
4-ethyl-2-methylhex-1-en-3-one
CID 115780929
N-butyl-5-[3-propan-2-yl-4-(prop-1-en-2-ylamino)thiolan-2-yl]pentanamide;ethane
CID 143927444
4-hydroxy-2-methylhept-1-en-3-one
CID 103454011

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).