4,5-dimethyl-4-(2-methylprop-2-enoxy)-5-sulfanyl-1,3-dioxolan-2-one

C9H14O4S — CID 174192608

IUPAC4,5-dimethyl-4-(2-methylprop-2-enoxy)-5-sulfanyl-1,3-dioxolan-2-one
SMILESC=C(C)COC1(C)OC(=O)OC1(C)S
InChIInChI=1S/C9H14O4S/c1-6(2)5-11-8(3)9(4,14)13-7(10)12-8/h14H,1,5H2,2-4H3
InChIKeyKDISFQMODGNKIV-UHFFFAOYSA-N
MW218.27 g/mol
LogP2.11
Rot. Bonds3

About 4,5-dimethyl-4-(2-methylprop-2-enoxy)-5-sulfanyl-1,3-dioxolan-2-one

4,5-dimethyl-4-(2-methylprop-2-enoxy)-5-sulfanyl-1,3-dioxolan-2-one (PubChem CID 174192608) has the molecular formula C9H14O4S and a molecular weight of 218.27 g/mol. Its IUPAC name is 4,5-dimethyl-4-(2-methylprop-2-enoxy)-5-sulfanyl-1,3-dioxolan-2-one.

Molecular Properties

Compound Name4,5-dimethyl-4-(2-methylprop-2-enoxy)-5-sulfanyl-1,3-dioxolan-2-one
PubChem CID174192608
Molecular FormulaC9H14O4S
Molecular Weight218.27 g/mol
Exact Mass218.06
IUPAC Name4,5-dimethyl-4-(2-methylprop-2-enoxy)-5-sulfanyl-1,3-dioxolan-2-one
SMILESC=C(C)COC1(C)OC(=O)OC1(C)S
InChIInChI=1S/C9H14O4S/c1-6(2)5-11-8(3)9(4,14)13-7(10)12-8/h14H,1,5H2,2-4H3
InChIKeyKDISFQMODGNKIV-UHFFFAOYSA-N
XLogP2.11
TPSA44.76 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 ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-4-(2-methylprop-2-enoxy)-5-sulfanyl-1,3-dioxolan-2-one?
The IUPAC name of 4,5-dimethyl-4-(2-methylprop-2-enoxy)-5-sulfanyl-1,3-dioxolan-2-one (CID 174192608) is 4,5-dimethyl-4-(2-methylprop-2-enoxy)-5-sulfanyl-1,3-dioxolan-2-one.
What is the SMILES notation for 4,5-dimethyl-4-(2-methylprop-2-enoxy)-5-sulfanyl-1,3-dioxolan-2-one?
The canonical SMILES for 4,5-dimethyl-4-(2-methylprop-2-enoxy)-5-sulfanyl-1,3-dioxolan-2-one is C=C(C)COC1(C)OC(=O)OC1(C)S.
What is the InChIKey of 4,5-dimethyl-4-(2-methylprop-2-enoxy)-5-sulfanyl-1,3-dioxolan-2-one?
The InChIKey is KDISFQMODGNKIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4S/c1-6(2)5-11-8(3)9(4,14)13-7(10)12-8/h14H,1,5H2,2-4H3.
What are the key properties of 4,5-dimethyl-4-(2-methylprop-2-enoxy)-5-sulfanyl-1,3-dioxolan-2-one?
4,5-dimethyl-4-(2-methylprop-2-enoxy)-5-sulfanyl-1,3-dioxolan-2-one has a molecular weight of 218.27 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-4-(2-methylprop-2-enoxy)-5-sulfanyl-1,3-dioxolan-2-one is sourced from PubChem (CID 174192608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).