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

C12H18O4S — CID 11161233

IUPACtrans-methyl (1R,3R)-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?/m0/s1
InChIKeyZIMNGESUNGAHRS-WPZUCAASSA-N
MW258.34 g/mol
LogP1.91
Rot. Bonds2

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

trans-methyl (1R,3R)-3-(5,5-dimethyl-2-sulfanylidene-1,3-dioxolan-4-yl)-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 11161233) has the molecular formula C12H18O4S and a molecular weight of 258.34 g/mol. Its IUPAC name is trans-methyl (1R,3R)-3-(5,5-dimethyl-2-sulfanylidene-1,3-dioxolan-4-yl)-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1R,3R)-3-(5,5-dimethyl-2-sulfanylidene-1,3-dioxolan-4-yl)-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID11161233
Molecular FormulaC12H18O4S
Molecular Weight258.34 g/mol
Exact Mass258.09
IUPAC Nametrans-methyl (1R,3R)-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?/m0/s1
InChIKeyZIMNGESUNGAHRS-WPZUCAASSA-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'}

Analyze trans-methyl (1R,3R)-3-(5,5-dimethyl-2-sulfanylidene-1,3-dioxolan-4-yl)-2,2-dimethylcyclopropane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

trans-ethyl (1R,2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-methylcyclopropane-1-carboxylate
CID 10846964
trans-methyl (1R,3R)-3-[(4R)-5,5-dimethyl-2-sulfanylidene-1,3-dioxolan-4-yl]-2,2-dimethylcyclopropane-1-carboxylate
CID 11196204
(2R,3S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-oxaspiro[2.4]heptan-4-one
CID 11769794
trans-methyl (1R,3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethylcyclopropane-1-carboxylate
CID 14014235
methyl (1R,cis)-2,2-dimethyl-3-(2-methyl-1,3-dioxolan-2-ylmethyl)cyclopropanecarboxylate
CID 131711900
Ethyl 2,2-dimethyl-3-(2,2,5,5-tetramethyl-1,3-dioxolan-4-yl)cyclopropane-1-carboxylate
CID 140059006
Methyl 2,2-dimethyl-3-(2,2,5,5-tetramethyl-1,3-dioxolan-4-yl)cyclopropane-1-carboxylate
CID 140059008
trans-ethyl (1R,2R)-1-methyl-2-[(4S)-2-sulfanylidene-1,3-dioxolan-4-yl]cyclopropane-1-carboxylate
CID 10561449
cis-methyl (1R,3R)-3-[(4S,5S)-5-[(1R,3R)-3-methoxycarbonyl-2,2-dimethylcyclopropyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethylcyclopropane-1-carboxylate
CID 11068205
[(1S,2S,3R)-2-(3-methoxy-3-oxopropyl)-2-methyl-3-[(4S)-4-methyl-2-sulfanylidene-1,3-dioxolan-4-yl]cyclopentyl] 2,2-dimethylpropanoate
CID 11132831
cis-methyl (1R,3S)-3-(5,5-dimethyl-2-sulfanylidene-1,3-dioxolan-4-yl)-2,2-dimethylcyclopropane-1-carboxylate
CID 11448283
(1R,4R,5S)-4-[2-(2-methoxyethoxymethoxy)propan-2-yl]-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-one
CID 14489264

Frequently Asked Questions

What is the IUPAC name of trans-methyl (1R,3R)-3-(5,5-dimethyl-2-sulfanylidene-1,3-dioxolan-4-yl)-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of trans-methyl (1R,3R)-3-(5,5-dimethyl-2-sulfanylidene-1,3-dioxolan-4-yl)-2,2-dimethylcyclopropane-1-carboxylate (CID 11161233) is trans-methyl (1R,3R)-3-(5,5-dimethyl-2-sulfanylidene-1,3-dioxolan-4-yl)-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for trans-methyl (1R,3R)-3-(5,5-dimethyl-2-sulfanylidene-1,3-dioxolan-4-yl)-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for trans-methyl (1R,3R)-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 trans-methyl (1R,3R)-3-(5,5-dimethyl-2-sulfanylidene-1,3-dioxolan-4-yl)-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is ZIMNGESUNGAHRS-WPZUCAASSA-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?/m0/s1.
What are the key properties of trans-methyl (1R,3R)-3-(5,5-dimethyl-2-sulfanylidene-1,3-dioxolan-4-yl)-2,2-dimethylcyclopropane-1-carboxylate?
trans-methyl (1R,3R)-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 trans-methyl (1R,3R)-3-(5,5-dimethyl-2-sulfanylidene-1,3-dioxolan-4-yl)-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 11161233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).