4-(2-methoxy-2-methylsulfanylethyl)-4-methyl-5-methylidene-1,3-dioxolan-2-one

C9H14O4S — CID 134378939

IUPAC4-(2-methoxy-2-methylsulfanylethyl)-4-methyl-5-methylidene-1,3-dioxolan-2-one
SMILESC=C1OC(=O)OC1(C)CC(OC)SC
InChIInChI=1S/C9H14O4S/c1-6-9(2,13-8(10)12-6)5-7(11-3)14-4/h7H,1,5H2,2-4H3
InChIKeyKBDHXZSRBVCFIX-UHFFFAOYSA-N
MW218.27 g/mol
LogP2.15
Rot. Bonds4

About 4-(2-methoxy-2-methylsulfanylethyl)-4-methyl-5-methylidene-1,3-dioxolan-2-one

4-(2-methoxy-2-methylsulfanylethyl)-4-methyl-5-methylidene-1,3-dioxolan-2-one (PubChem CID 134378939) has the molecular formula C9H14O4S and a molecular weight of 218.27 g/mol. Its IUPAC name is 4-(2-methoxy-2-methylsulfanylethyl)-4-methyl-5-methylidene-1,3-dioxolan-2-one.

Molecular Properties

Compound Name4-(2-methoxy-2-methylsulfanylethyl)-4-methyl-5-methylidene-1,3-dioxolan-2-one
PubChem CID134378939
Molecular FormulaC9H14O4S
Molecular Weight218.27 g/mol
Exact Mass218.06
IUPAC Name4-(2-methoxy-2-methylsulfanylethyl)-4-methyl-5-methylidene-1,3-dioxolan-2-one
SMILESC=C1OC(=O)OC1(C)CC(OC)SC
InChIInChI=1S/C9H14O4S/c1-6-9(2,13-8(10)12-6)5-7(11-3)14-4/h7H,1,5H2,2-4H3
InChIKeyKBDHXZSRBVCFIX-UHFFFAOYSA-N
XLogP2.15
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.27
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxy-2-methylsulfanylethyl)-4-methyl-5-methylidene-1,3-dioxolan-2-one?
The IUPAC name of 4-(2-methoxy-2-methylsulfanylethyl)-4-methyl-5-methylidene-1,3-dioxolan-2-one (CID 134378939) is 4-(2-methoxy-2-methylsulfanylethyl)-4-methyl-5-methylidene-1,3-dioxolan-2-one.
What is the SMILES notation for 4-(2-methoxy-2-methylsulfanylethyl)-4-methyl-5-methylidene-1,3-dioxolan-2-one?
The canonical SMILES for 4-(2-methoxy-2-methylsulfanylethyl)-4-methyl-5-methylidene-1,3-dioxolan-2-one is C=C1OC(=O)OC1(C)CC(OC)SC.
What is the InChIKey of 4-(2-methoxy-2-methylsulfanylethyl)-4-methyl-5-methylidene-1,3-dioxolan-2-one?
The InChIKey is KBDHXZSRBVCFIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4S/c1-6-9(2,13-8(10)12-6)5-7(11-3)14-4/h7H,1,5H2,2-4H3.
What are the key properties of 4-(2-methoxy-2-methylsulfanylethyl)-4-methyl-5-methylidene-1,3-dioxolan-2-one?
4-(2-methoxy-2-methylsulfanylethyl)-4-methyl-5-methylidene-1,3-dioxolan-2-one has a molecular weight of 218.27 g/mol, XLogP of 2.15, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxy-2-methylsulfanylethyl)-4-methyl-5-methylidene-1,3-dioxolan-2-one is sourced from PubChem (CID 134378939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).