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

C9H14O4S4 — CID 175238959

IUPAC3-methyl-2-oxo-1-[2-(sulfanylmethyl)-1,3-dithiolan-4-yl]but-3-ene-1-sulfonic acid
SMILESC=C(C)C(=O)C(C1CSC(CS)S1)S(=O)(=O)O
InChIInChI=1S/C9H14O4S4/c1-5(2)8(10)9(17(11,12)13)6-4-15-7(3-14)16-6/h6-7,9,14H,1,3-4H2,2H3,(H,11,12,13)
InChIKeyZUKSNBFVQULSLF-UHFFFAOYSA-N
MW314.48 g/mol
LogP1.49
Rot. Bonds5

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

3-methyl-2-oxo-1-[2-(sulfanylmethyl)-1,3-dithiolan-4-yl]but-3-ene-1-sulfonic acid (PubChem CID 175238959) has the molecular formula C9H14O4S4 and a molecular weight of 314.48 g/mol. Its IUPAC name is 3-methyl-2-oxo-1-[2-(sulfanylmethyl)-1,3-dithiolan-4-yl]but-3-ene-1-sulfonic acid.

Molecular Properties

Compound Name3-methyl-2-oxo-1-[2-(sulfanylmethyl)-1,3-dithiolan-4-yl]but-3-ene-1-sulfonic acid
PubChem CID175238959
Molecular FormulaC9H14O4S4
Molecular Weight314.48 g/mol
Exact Mass313.98
IUPAC Name3-methyl-2-oxo-1-[2-(sulfanylmethyl)-1,3-dithiolan-4-yl]but-3-ene-1-sulfonic acid
SMILESC=C(C)C(=O)C(C1CSC(CS)S1)S(=O)(=O)O
InChIInChI=1S/C9H14O4S4/c1-5(2)8(10)9(17(11,12)13)6-4-15-7(3-14)16-6/h6-7,9,14H,1,3-4H2,2H3,(H,11,12,13)
InChIKeyZUKSNBFVQULSLF-UHFFFAOYSA-N
XLogP1.49
TPSA71.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.48
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

3-methyl-2-oxo-1-(2-propyl-1,3-dithiolan-4-yl)but-3-ene-1-sulfonic acid
CID 174449629
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-sulfanyl-5-[2-(sulfanylmethyl)-1,3-dithiolan-4-yl]pent-1-en-3-one
CID 174462747
4,5,6-trihydroxy-2,8-dimethylnona-1,8-diene-3,7-dione
CID 22245213
(4-methyl-1,3-dithiolan-2-yl)methyl 2-methylprop-2-enoate
CID 20591145
methane;S-[(4-methyl-1,3-dithiolan-2-yl)methyl] 2-methylprop-2-enethioate
CID 157209038
1-[2-[2-[[4-(1-prop-2-enoyloxypropyl)-1,3-dithiolan-2-yl]methylsulfanyl]ethylsulfanylmethyl]-1,3-dithiolan-4-yl]propyl prop-2-enoate
CID 22602302
S-[[2-[5-[[4-(2-methylprop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]methylsulfanyl]pentylsulfanylmethyl]-1,3-dithiolan-4-yl]methyl] 2-methylprop-2-enethioate
CID 22602208
[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
[2-[[4-[[4-(2-methylprop-2-enoyloxymethyl)-1,3-dithiolan-2-yl]methylsulfanyl]thiophen-3-yl]sulfanylmethyl]-1,3-dithiolan-4-yl]methyl 2-methylprop-2-enoate
CID 22601966
S-[[2-[2-[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]ethyl]-1,3-dithiolan-4-yl]methyl] 2-methylprop-2-enethioate
CID 22929134
4-cyclopropyl-2-methylpent-1-en-3-one
CID 115780996

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-oxo-1-[2-(sulfanylmethyl)-1,3-dithiolan-4-yl]but-3-ene-1-sulfonic acid?
The IUPAC name of 3-methyl-2-oxo-1-[2-(sulfanylmethyl)-1,3-dithiolan-4-yl]but-3-ene-1-sulfonic acid (CID 175238959) is 3-methyl-2-oxo-1-[2-(sulfanylmethyl)-1,3-dithiolan-4-yl]but-3-ene-1-sulfonic acid.
What is the SMILES notation for 3-methyl-2-oxo-1-[2-(sulfanylmethyl)-1,3-dithiolan-4-yl]but-3-ene-1-sulfonic acid?
The canonical SMILES for 3-methyl-2-oxo-1-[2-(sulfanylmethyl)-1,3-dithiolan-4-yl]but-3-ene-1-sulfonic acid is C=C(C)C(=O)C(C1CSC(CS)S1)S(=O)(=O)O.
What is the InChIKey of 3-methyl-2-oxo-1-[2-(sulfanylmethyl)-1,3-dithiolan-4-yl]but-3-ene-1-sulfonic acid?
The InChIKey is ZUKSNBFVQULSLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4S4/c1-5(2)8(10)9(17(11,12)13)6-4-15-7(3-14)16-6/h6-7,9,14H,1,3-4H2,2H3,(H,11,12,13).
What are the key properties of 3-methyl-2-oxo-1-[2-(sulfanylmethyl)-1,3-dithiolan-4-yl]but-3-ene-1-sulfonic acid?
3-methyl-2-oxo-1-[2-(sulfanylmethyl)-1,3-dithiolan-4-yl]but-3-ene-1-sulfonic acid has a molecular weight of 314.48 g/mol, XLogP of 1.49, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-oxo-1-[2-(sulfanylmethyl)-1,3-dithiolan-4-yl]but-3-ene-1-sulfonic acid is sourced from PubChem (CID 175238959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).