dimethyl 2,2-dimethyl-3-methylsulfanylcyclopropane-1,1-dicarboxylate

C10H16O4S — CID 54458145

IUPACdimethyl 2,2-dimethyl-3-methylsulfanylcyclopropane-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C(SC)C1(C)C
InChIInChI=1S/C10H16O4S/c1-9(2)6(15-5)10(9,7(11)13-3)8(12)14-4/h6H,1-5H3
InChIKeyWZQUJMUUZREIJJ-UHFFFAOYSA-N
MW232.30 g/mol
LogP1.09
Rot. Bonds3

About dimethyl 2,2-dimethyl-3-methylsulfanylcyclopropane-1,1-dicarboxylate

dimethyl 2,2-dimethyl-3-methylsulfanylcyclopropane-1,1-dicarboxylate (PubChem CID 54458145) has the molecular formula C10H16O4S and a molecular weight of 232.30 g/mol. Its IUPAC name is dimethyl 2,2-dimethyl-3-methylsulfanylcyclopropane-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2,2-dimethyl-3-methylsulfanylcyclopropane-1,1-dicarboxylate
PubChem CID54458145
Molecular FormulaC10H16O4S
Molecular Weight232.30 g/mol
Exact Mass232.08
IUPAC Namedimethyl 2,2-dimethyl-3-methylsulfanylcyclopropane-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C(SC)C1(C)C
InChIInChI=1S/C10H16O4S/c1-9(2)6(15-5)10(9,7(11)13-3)8(12)14-4/h6H,1-5H3
InChIKeyWZQUJMUUZREIJJ-UHFFFAOYSA-N
XLogP1.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.30
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2,2-dimethyl-3-methylsulfanylcyclopropane-1,1-dicarboxylate?
The IUPAC name of dimethyl 2,2-dimethyl-3-methylsulfanylcyclopropane-1,1-dicarboxylate (CID 54458145) is dimethyl 2,2-dimethyl-3-methylsulfanylcyclopropane-1,1-dicarboxylate.
What is the SMILES notation for dimethyl 2,2-dimethyl-3-methylsulfanylcyclopropane-1,1-dicarboxylate?
The canonical SMILES for dimethyl 2,2-dimethyl-3-methylsulfanylcyclopropane-1,1-dicarboxylate is COC(=O)C1(C(=O)OC)C(SC)C1(C)C.
What is the InChIKey of dimethyl 2,2-dimethyl-3-methylsulfanylcyclopropane-1,1-dicarboxylate?
The InChIKey is WZQUJMUUZREIJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O4S/c1-9(2)6(15-5)10(9,7(11)13-3)8(12)14-4/h6H,1-5H3.
What are the key properties of dimethyl 2,2-dimethyl-3-methylsulfanylcyclopropane-1,1-dicarboxylate?
dimethyl 2,2-dimethyl-3-methylsulfanylcyclopropane-1,1-dicarboxylate has a molecular weight of 232.30 g/mol, XLogP of 1.09, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2,2-dimethyl-3-methylsulfanylcyclopropane-1,1-dicarboxylate is sourced from PubChem (CID 54458145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).