cis-methyl (1R,3S)-3-(5,5-dimethyl-2-sulfanylidene-1,3-dioxolan-4-yl)-2,2-dimethylcyclopropane-1-carboxylate

C12H18O4S — CID 11448283

IUPACcis-methyl (1R,3S)-3-(5,5-dimethyl-2-sulfanylidene-1,3-dioxolan-4-yl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCOC(=O)[C@@H]1[C@H](C2OC(=S)OC2(C)C)C1(C)C
InChIInChI=1S/C12H18O4S/c1-11(2)6(7(11)9(13)14-5)8-12(3,4)16-10(17)15-8/h6-8H,1-5H3/t6-,7+,8?/m1/s1
InChIKeyZIMNGESUNGAHRS-KVARREAHSA-N
MW258.34 g/mol
LogP1.91
Rot. Bonds2

About cis-methyl (1R,3S)-3-(5,5-dimethyl-2-sulfanylidene-1,3-dioxolan-4-yl)-2,2-dimethylcyclopropane-1-carboxylate

cis-methyl (1R,3S)-3-(5,5-dimethyl-2-sulfanylidene-1,3-dioxolan-4-yl)-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 11448283) has the molecular formula C12H18O4S and a molecular weight of 258.34 g/mol. Its IUPAC name is cis-methyl (1R,3S)-3-(5,5-dimethyl-2-sulfanylidene-1,3-dioxolan-4-yl)-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Namecis-methyl (1R,3S)-3-(5,5-dimethyl-2-sulfanylidene-1,3-dioxolan-4-yl)-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID11448283
Molecular FormulaC12H18O4S
Molecular Weight258.34 g/mol
Exact Mass258.09
IUPAC Namecis-methyl (1R,3S)-3-(5,5-dimethyl-2-sulfanylidene-1,3-dioxolan-4-yl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCOC(=O)[C@@H]1[C@H](C2OC(=S)OC2(C)C)C1(C)C
InChIInChI=1S/C12H18O4S/c1-11(2)6(7(11)9(13)14-5)8-12(3,4)16-10(17)15-8/h6-8H,1-5H3/t6-,7+,8?/m1/s1
InChIKeyZIMNGESUNGAHRS-KVARREAHSA-N
XLogP1.91
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cis-methyl (1R,3S)-3-(5,5-dimethyl-2-sulfanylidene-1,3-dioxolan-4-yl)-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of cis-methyl (1R,3S)-3-(5,5-dimethyl-2-sulfanylidene-1,3-dioxolan-4-yl)-2,2-dimethylcyclopropane-1-carboxylate (CID 11448283) is cis-methyl (1R,3S)-3-(5,5-dimethyl-2-sulfanylidene-1,3-dioxolan-4-yl)-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for cis-methyl (1R,3S)-3-(5,5-dimethyl-2-sulfanylidene-1,3-dioxolan-4-yl)-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for cis-methyl (1R,3S)-3-(5,5-dimethyl-2-sulfanylidene-1,3-dioxolan-4-yl)-2,2-dimethylcyclopropane-1-carboxylate is COC(=O)[C@@H]1[C@H](C2OC(=S)OC2(C)C)C1(C)C.
What is the InChIKey of cis-methyl (1R,3S)-3-(5,5-dimethyl-2-sulfanylidene-1,3-dioxolan-4-yl)-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is ZIMNGESUNGAHRS-KVARREAHSA-N. The full InChI is InChI=1S/C12H18O4S/c1-11(2)6(7(11)9(13)14-5)8-12(3,4)16-10(17)15-8/h6-8H,1-5H3/t6-,7+,8?/m1/s1.
What are the key properties of cis-methyl (1R,3S)-3-(5,5-dimethyl-2-sulfanylidene-1,3-dioxolan-4-yl)-2,2-dimethylcyclopropane-1-carboxylate?
cis-methyl (1R,3S)-3-(5,5-dimethyl-2-sulfanylidene-1,3-dioxolan-4-yl)-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 258.34 g/mol, XLogP of 1.91, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-methyl (1R,3S)-3-(5,5-dimethyl-2-sulfanylidene-1,3-dioxolan-4-yl)-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 11448283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).