1-methoxycarbonyl-2,2-dimethyl-3-methylsulfanylcyclopropane-1-carboxylic acid

C9H14O4S — CID 70571748

IUPAC1-methoxycarbonyl-2,2-dimethyl-3-methylsulfanylcyclopropane-1-carboxylic acid
SMILESCOC(=O)C1(C(=O)O)C(SC)C1(C)C
InChIInChI=1S/C9H14O4S/c1-8(2)5(14-4)9(8,6(10)11)7(12)13-3/h5H,1-4H3,(H,10,11)
InChIKeyLLUOHWOAPIEAHC-UHFFFAOYSA-N
MW218.27 g/mol
LogP1.00
Rot. Bonds3

About 1-methoxycarbonyl-2,2-dimethyl-3-methylsulfanylcyclopropane-1-carboxylic acid

1-methoxycarbonyl-2,2-dimethyl-3-methylsulfanylcyclopropane-1-carboxylic acid (PubChem CID 70571748) has the molecular formula C9H14O4S and a molecular weight of 218.27 g/mol. Its IUPAC name is 1-methoxycarbonyl-2,2-dimethyl-3-methylsulfanylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-methoxycarbonyl-2,2-dimethyl-3-methylsulfanylcyclopropane-1-carboxylic acid
PubChem CID70571748
Molecular FormulaC9H14O4S
Molecular Weight218.27 g/mol
Exact Mass218.06
IUPAC Name1-methoxycarbonyl-2,2-dimethyl-3-methylsulfanylcyclopropane-1-carboxylic acid
SMILESCOC(=O)C1(C(=O)O)C(SC)C1(C)C
InChIInChI=1S/C9H14O4S/c1-8(2)5(14-4)9(8,6(10)11)7(12)13-3/h5H,1-4H3,(H,10,11)
InChIKeyLLUOHWOAPIEAHC-UHFFFAOYSA-N
XLogP1.00
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.27
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 1-methoxycarbonyl-2,2-dimethyl-3-methylsulfanylcyclopropane-1-carboxylic acid?
The IUPAC name of 1-methoxycarbonyl-2,2-dimethyl-3-methylsulfanylcyclopropane-1-carboxylic acid (CID 70571748) is 1-methoxycarbonyl-2,2-dimethyl-3-methylsulfanylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-methoxycarbonyl-2,2-dimethyl-3-methylsulfanylcyclopropane-1-carboxylic acid?
The canonical SMILES for 1-methoxycarbonyl-2,2-dimethyl-3-methylsulfanylcyclopropane-1-carboxylic acid is COC(=O)C1(C(=O)O)C(SC)C1(C)C.
What is the InChIKey of 1-methoxycarbonyl-2,2-dimethyl-3-methylsulfanylcyclopropane-1-carboxylic acid?
The InChIKey is LLUOHWOAPIEAHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4S/c1-8(2)5(14-4)9(8,6(10)11)7(12)13-3/h5H,1-4H3,(H,10,11).
What are the key properties of 1-methoxycarbonyl-2,2-dimethyl-3-methylsulfanylcyclopropane-1-carboxylic acid?
1-methoxycarbonyl-2,2-dimethyl-3-methylsulfanylcyclopropane-1-carboxylic acid has a molecular weight of 218.27 g/mol, XLogP of 1.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxycarbonyl-2,2-dimethyl-3-methylsulfanylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 70571748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).