diethyl 5-methyl-2-prop-1-en-2-yl-4H-1,3-dithiine-2,6-dicarboxylate

C14H20O4S2 — CID 15534149

IUPACdiethyl 5-methyl-2-prop-1-en-2-yl-4H-1,3-dithiine-2,6-dicarboxylate
SMILESC=C(C)C1(C(=O)OCC)SCC(C)=C(C(=O)OCC)S1
InChIInChI=1S/C14H20O4S2/c1-6-17-12(15)11-10(5)8-19-14(20-11,9(3)4)13(16)18-7-2/h3,6-8H2,1-2,4-5H3
InChIKeyMMVKVPXASFOPSJ-UHFFFAOYSA-N
MW316.44 g/mol
LogP3.14
Rot. Bonds5

About diethyl 5-methyl-2-prop-1-en-2-yl-4H-1,3-dithiine-2,6-dicarboxylate

diethyl 5-methyl-2-prop-1-en-2-yl-4H-1,3-dithiine-2,6-dicarboxylate (PubChem CID 15534149) has the molecular formula C14H20O4S2 and a molecular weight of 316.44 g/mol. Its IUPAC name is diethyl 5-methyl-2-prop-1-en-2-yl-4H-1,3-dithiine-2,6-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-methyl-2-prop-1-en-2-yl-4H-1,3-dithiine-2,6-dicarboxylate
PubChem CID15534149
Molecular FormulaC14H20O4S2
Molecular Weight316.44 g/mol
Exact Mass316.08
IUPAC Namediethyl 5-methyl-2-prop-1-en-2-yl-4H-1,3-dithiine-2,6-dicarboxylate
SMILESC=C(C)C1(C(=O)OCC)SCC(C)=C(C(=O)OCC)S1
InChIInChI=1S/C14H20O4S2/c1-6-17-12(15)11-10(5)8-19-14(20-11,9(3)4)13(16)18-7-2/h3,6-8H2,1-2,4-5H3
InChIKeyMMVKVPXASFOPSJ-UHFFFAOYSA-N
XLogP3.14
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2,2-dimethyl-5H-1,3-thiazole-4-carboxylate;prop-1-en-2-olate
CID 159620761
diethyl (2R,5S)-2,5-dihydroxy-1,4-dithiane-2,5-dicarboxylate
CID 24749363
ethyl 5-acetyl-2,5-dihydroxy-1,4-dithiane-2-carboxylate
CID 71142412
acetic acid;ethyl 1-ethenylcyclopropane-1-carboxylate
CID 67925632
ethyl 2-ethoxyoxirane-2-carboxylate
CID 123555291
CID 162397704
CID 162397704
tetraethyl 1,4-dihydropyrazine-2,3,5,6-tetracarboxylate
CID 154144676
diethyl (2R)-2-ethenyl-3-propan-2-ylidenecyclopentane-1,1-dicarboxylate
CID 11630536
ethyl 1-(2-methyl-1,3-thiazol-4-yl)cyclopent-3-ene-1-carboxylate
CID 58654222
ethyl 4-(4-methylidenecyclohepta-1,6-dien-1-yl)-1,3-thiazole-2-carboxylate
CID 148986358
ethyl 2-methyl-1,3-dithiane-2-carboxylate
CID 13497642
diethyl cyclohexa-1,4-diene-1,2-dicarboxylate
CID 13042860

Frequently Asked Questions

What is the IUPAC name of diethyl 5-methyl-2-prop-1-en-2-yl-4H-1,3-dithiine-2,6-dicarboxylate?
The IUPAC name of diethyl 5-methyl-2-prop-1-en-2-yl-4H-1,3-dithiine-2,6-dicarboxylate (CID 15534149) is diethyl 5-methyl-2-prop-1-en-2-yl-4H-1,3-dithiine-2,6-dicarboxylate.
What is the SMILES notation for diethyl 5-methyl-2-prop-1-en-2-yl-4H-1,3-dithiine-2,6-dicarboxylate?
The canonical SMILES for diethyl 5-methyl-2-prop-1-en-2-yl-4H-1,3-dithiine-2,6-dicarboxylate is C=C(C)C1(C(=O)OCC)SCC(C)=C(C(=O)OCC)S1.
What is the InChIKey of diethyl 5-methyl-2-prop-1-en-2-yl-4H-1,3-dithiine-2,6-dicarboxylate?
The InChIKey is MMVKVPXASFOPSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4S2/c1-6-17-12(15)11-10(5)8-19-14(20-11,9(3)4)13(16)18-7-2/h3,6-8H2,1-2,4-5H3.
What are the key properties of diethyl 5-methyl-2-prop-1-en-2-yl-4H-1,3-dithiine-2,6-dicarboxylate?
diethyl 5-methyl-2-prop-1-en-2-yl-4H-1,3-dithiine-2,6-dicarboxylate has a molecular weight of 316.44 g/mol, XLogP of 3.14, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-methyl-2-prop-1-en-2-yl-4H-1,3-dithiine-2,6-dicarboxylate is sourced from PubChem (CID 15534149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).