ethyl (2R,4R,5S)-4-methyl-2,5-dithiophen-2-yl-1,3-dioxolane-4-carboxylate

C15H16O4S2 — CID 24806511

IUPACethyl (2R,4R,5S)-4-methyl-2,5-dithiophen-2-yl-1,3-dioxolane-4-carboxylate
SMILESCCOC(=O)[C@]1(C)O[C@H](c2cccs2)O[C@@H]1c1cccs1
InChIInChI=1S/C15H16O4S2/c1-3-17-14(16)15(2)12(10-6-4-8-20-10)18-13(19-15)11-7-5-9-21-11/h4-9,12-13H,3H2,1-2H3/t12-,13-,15-/m1/s1
InChIKeyKJIJNZXHIYRYAX-UMVBOHGHSA-N
MW324.42 g/mol
LogP3.92
Rot. Bonds4

About ethyl (2R,4R,5S)-4-methyl-2,5-dithiophen-2-yl-1,3-dioxolane-4-carboxylate

ethyl (2R,4R,5S)-4-methyl-2,5-dithiophen-2-yl-1,3-dioxolane-4-carboxylate (PubChem CID 24806511) has the molecular formula C15H16O4S2 and a molecular weight of 324.42 g/mol. Its IUPAC name is ethyl (2R,4R,5S)-4-methyl-2,5-dithiophen-2-yl-1,3-dioxolane-4-carboxylate.

Molecular Properties

Compound Nameethyl (2R,4R,5S)-4-methyl-2,5-dithiophen-2-yl-1,3-dioxolane-4-carboxylate
PubChem CID24806511
Molecular FormulaC15H16O4S2
Molecular Weight324.42 g/mol
Exact Mass324.05
IUPAC Nameethyl (2R,4R,5S)-4-methyl-2,5-dithiophen-2-yl-1,3-dioxolane-4-carboxylate
SMILESCCOC(=O)[C@]1(C)O[C@H](c2cccs2)O[C@@H]1c1cccs1
InChIInChI=1S/C15H16O4S2/c1-3-17-14(16)15(2)12(10-6-4-8-20-10)18-13(19-15)11-7-5-9-21-11/h4-9,12-13H,3H2,1-2H3/t12-,13-,15-/m1/s1
InChIKeyKJIJNZXHIYRYAX-UMVBOHGHSA-N
XLogP3.92
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl (2R,4R,5S)-4-methyl-2,5-dithiophen-2-yl-1,3-dioxolane-4-carboxylate with MolForge

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Related Compounds

ethyl (2R,4S,5S)-4-methyl-2,5-dithiophen-2-yl-1,3-dioxolane-4-carboxylate
CID 135069862
2-methyl-3-thiophen-2-yloxirane-2-carboxylic acid
CID 123672356
ethyl 3-(furan-2-yl)-2-methyloxirane-2-carboxylate
CID 13177121
ethyl (2R,4S,5R)-4-methyl-2,5-bis(4-nitrophenyl)-1,3-dioxolane-4-carboxylate
CID 135069192
diethyl (3S)-2-phenyl-3-thiophen-2-yloxazinane-4,4-dicarboxylate
CID 10000412
ethyl (2S,3R)-3-(4-methoxyphenyl)-2-methyloxirane-2-carboxylate
CID 11264847
ethyl (1S,3R,3aS,6aS)-5-ethyl-3-methyl-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 7401149
ethyl (2S,3R)-2,3-dimethyloxirane-2-carboxylate
CID 45090035
ethyl (2R)-2-thiophen-2-ylpyrrolidine-1-carboxylate
CID 95358480
ethyl 2-[bis(thiophen-2-ylmethyl)amino]-2-oxoacetate
CID 166273196
ethyl (1R,3R,3aS,6aS)-3-methyl-4,6-dioxo-5-phenyl-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 7401969
ethyl (6S)-3-cyclopropyl-4-methyl-2-oxo-6-thiophen-2-yl-1,6-dihydropyrimidine-5-carboxylate
CID 41095613

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,4R,5S)-4-methyl-2,5-dithiophen-2-yl-1,3-dioxolane-4-carboxylate?
The IUPAC name of ethyl (2R,4R,5S)-4-methyl-2,5-dithiophen-2-yl-1,3-dioxolane-4-carboxylate (CID 24806511) is ethyl (2R,4R,5S)-4-methyl-2,5-dithiophen-2-yl-1,3-dioxolane-4-carboxylate.
What is the SMILES notation for ethyl (2R,4R,5S)-4-methyl-2,5-dithiophen-2-yl-1,3-dioxolane-4-carboxylate?
The canonical SMILES for ethyl (2R,4R,5S)-4-methyl-2,5-dithiophen-2-yl-1,3-dioxolane-4-carboxylate is CCOC(=O)[C@]1(C)O[C@H](c2cccs2)O[C@@H]1c1cccs1.
What is the InChIKey of ethyl (2R,4R,5S)-4-methyl-2,5-dithiophen-2-yl-1,3-dioxolane-4-carboxylate?
The InChIKey is KJIJNZXHIYRYAX-UMVBOHGHSA-N. The full InChI is InChI=1S/C15H16O4S2/c1-3-17-14(16)15(2)12(10-6-4-8-20-10)18-13(19-15)11-7-5-9-21-11/h4-9,12-13H,3H2,1-2H3/t12-,13-,15-/m1/s1.
What are the key properties of ethyl (2R,4R,5S)-4-methyl-2,5-dithiophen-2-yl-1,3-dioxolane-4-carboxylate?
ethyl (2R,4R,5S)-4-methyl-2,5-dithiophen-2-yl-1,3-dioxolane-4-carboxylate has a molecular weight of 324.42 g/mol, XLogP of 3.92, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,4R,5S)-4-methyl-2,5-dithiophen-2-yl-1,3-dioxolane-4-carboxylate is sourced from PubChem (CID 24806511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).