3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylsulfanyl]propanoic acid

C10H12O6S — CID 10422714

IUPAC3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylsulfanyl]propanoic acid
SMILESCC1(C)OC(=O)C(=CSCCC(=O)O)C(=O)O1
InChIInChI=1S/C10H12O6S/c1-10(2)15-8(13)6(9(14)16-10)5-17-4-3-7(11)12/h5H,3-4H2,1-2H3,(H,11,12)
InChIKeyYBHMZAAPONWWGA-UHFFFAOYSA-N
MW260.27 g/mol
LogP0.91
Rot. Bonds4

About 3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylsulfanyl]propanoic acid

3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylsulfanyl]propanoic acid (PubChem CID 10422714) has the molecular formula C10H12O6S and a molecular weight of 260.27 g/mol. Its IUPAC name is 3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylsulfanyl]propanoic acid
PubChem CID10422714
Molecular FormulaC10H12O6S
Molecular Weight260.27 g/mol
Exact Mass260.04
IUPAC Name3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylsulfanyl]propanoic acid
SMILESCC1(C)OC(=O)C(=CSCCC(=O)O)C(=O)O1
InChIInChI=1S/C10H12O6S/c1-10(2)15-8(13)6(9(14)16-10)5-17-4-3-7(11)12/h5H,3-4H2,1-2H3,(H,11,12)
InChIKeyYBHMZAAPONWWGA-UHFFFAOYSA-N
XLogP0.91
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.27
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

2,2-dimethyl-5-(6-sulfanylhexylsulfanylmethylidene)-1,3-dioxane-4,6-dione
CID 2754804
4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-4-hydroxybutanoic acid
CID 140546317
5-(hydroxymethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 11137577
2-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-methylphenyl]acetic acid
CID 168540168
2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-methylpropanoic acid
CID 170908334
12-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-12-oxododecanoic acid
CID 11089588
2-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenoxy]propanoic acid
CID 168598310
5-(2-fluoro-1-hydroxyethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 54708039
5-(dimethylaminomethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 2751156
2,2-dimethyl-5-[(4-propan-2-ylphenyl)sulfanylmethylidene]-1,3-dioxane-4,6-dione
CID 11702253
5-[(2Z,4E)-5-(azepan-1-yl)-2-hydroxypenta-2,4-dienylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 6393397
5-[(E)-3-[bis(2-oxopropyl)amino]prop-2-enylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 58426301

Frequently Asked Questions

What is the IUPAC name of 3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylsulfanyl]propanoic acid?
The IUPAC name of 3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylsulfanyl]propanoic acid (CID 10422714) is 3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylsulfanyl]propanoic acid.
What is the SMILES notation for 3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylsulfanyl]propanoic acid?
The canonical SMILES for 3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylsulfanyl]propanoic acid is CC1(C)OC(=O)C(=CSCCC(=O)O)C(=O)O1.
What is the InChIKey of 3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylsulfanyl]propanoic acid?
The InChIKey is YBHMZAAPONWWGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O6S/c1-10(2)15-8(13)6(9(14)16-10)5-17-4-3-7(11)12/h5H,3-4H2,1-2H3,(H,11,12).
What are the key properties of 3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylsulfanyl]propanoic acid?
3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylsulfanyl]propanoic acid has a molecular weight of 260.27 g/mol, XLogP of 0.91, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylsulfanyl]propanoic acid is sourced from PubChem (CID 10422714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).