2,2-dimethyl-5-(3-sulfanylpropyl)-1,3-dioxane-4,6-dione

C9H14O4S — CID 142888071

IUPAC2,2-dimethyl-5-(3-sulfanylpropyl)-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(CCCS)C(=O)O1
InChIInChI=1S/C9H14O4S/c1-9(2)12-7(10)6(4-3-5-14)8(11)13-9/h6,14H,3-5H2,1-2H3
InChIKeyHKOCQIOSNQCAKE-UHFFFAOYSA-N
MW218.27 g/mol
LogP1.15
Rot. Bonds3

About 2,2-dimethyl-5-(3-sulfanylpropyl)-1,3-dioxane-4,6-dione

2,2-dimethyl-5-(3-sulfanylpropyl)-1,3-dioxane-4,6-dione (PubChem CID 142888071) has the molecular formula C9H14O4S and a molecular weight of 218.27 g/mol. Its IUPAC name is 2,2-dimethyl-5-(3-sulfanylpropyl)-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2,2-dimethyl-5-(3-sulfanylpropyl)-1,3-dioxane-4,6-dione
PubChem CID142888071
Molecular FormulaC9H14O4S
Molecular Weight218.27 g/mol
Exact Mass218.06
IUPAC Name2,2-dimethyl-5-(3-sulfanylpropyl)-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(CCCS)C(=O)O1
InChIInChI=1S/C9H14O4S/c1-9(2)12-7(10)6(4-3-5-14)8(11)13-9/h6,14H,3-5H2,1-2H3
InChIKeyHKOCQIOSNQCAKE-UHFFFAOYSA-N
XLogP1.15
TPSA52.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.27
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

5-Isobutyl-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 382346
2,2-Dimethyl-5-propanoyl-1,3-dioxane-4,6-dione
CID 10821879
2,2-Dimethyl-5-(2-methylpropanoyl)-1,3-dioxane-4,6-dione
CID 12425377
2,2-Dimethyl-5-propyl-1,3-dioxane-4,6-dione
CID 12646879
2,2-Dimethyl-5-(3-methylsulfanylpropanoyl)-1,3-dioxane-4,6-dione
CID 67870564
5-Butanethioyl-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 88476528
Ditert-butyl 2-(3-sulfanylpropyl)propanedioate
CID 89877523
S-[3-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-3-oxopropyl] ethanethioate
CID 10683708
S-[3-acetylsulfanyl-3-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)propyl] ethanethioate
CID 11142219

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-(3-sulfanylpropyl)-1,3-dioxane-4,6-dione?
The IUPAC name of 2,2-dimethyl-5-(3-sulfanylpropyl)-1,3-dioxane-4,6-dione (CID 142888071) is 2,2-dimethyl-5-(3-sulfanylpropyl)-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2,2-dimethyl-5-(3-sulfanylpropyl)-1,3-dioxane-4,6-dione?
The canonical SMILES for 2,2-dimethyl-5-(3-sulfanylpropyl)-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(CCCS)C(=O)O1.
What is the InChIKey of 2,2-dimethyl-5-(3-sulfanylpropyl)-1,3-dioxane-4,6-dione?
The InChIKey is HKOCQIOSNQCAKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4S/c1-9(2)12-7(10)6(4-3-5-14)8(11)13-9/h6,14H,3-5H2,1-2H3.
What are the key properties of 2,2-dimethyl-5-(3-sulfanylpropyl)-1,3-dioxane-4,6-dione?
2,2-dimethyl-5-(3-sulfanylpropyl)-1,3-dioxane-4,6-dione has a molecular weight of 218.27 g/mol, XLogP of 1.15, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-(3-sulfanylpropyl)-1,3-dioxane-4,6-dione is sourced from PubChem (CID 142888071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).