ethyl 2-methyl-1,3-dithiane-2-carboxylate

C8H14O2S2 — CID 13497642

IUPACethyl 2-methyl-1,3-dithiane-2-carboxylate
SMILESCCOC(=O)C1(C)SCCCS1
InChIInChI=1S/C8H14O2S2/c1-3-10-7(9)8(2)11-5-4-6-12-8/h3-6H2,1-2H3
InChIKeyRBSJPXHRNXIHKB-UHFFFAOYSA-N
MW206.33 g/mol
LogP2.14
Rot. Bonds2

About ethyl 2-methyl-1,3-dithiane-2-carboxylate

ethyl 2-methyl-1,3-dithiane-2-carboxylate (PubChem CID 13497642) has the molecular formula C8H14O2S2 and a molecular weight of 206.33 g/mol. Its IUPAC name is ethyl 2-methyl-1,3-dithiane-2-carboxylate.

Molecular Properties

Compound Nameethyl 2-methyl-1,3-dithiane-2-carboxylate
PubChem CID13497642
Molecular FormulaC8H14O2S2
Molecular Weight206.33 g/mol
Exact Mass206.04
IUPAC Nameethyl 2-methyl-1,3-dithiane-2-carboxylate
SMILESCCOC(=O)C1(C)SCCCS1
InChIInChI=1S/C8H14O2S2/c1-3-10-7(9)8(2)11-5-4-6-12-8/h3-6H2,1-2H3
InChIKeyRBSJPXHRNXIHKB-UHFFFAOYSA-N
XLogP2.14
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.33
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

diethyl (2R,5S)-2,5-dihydroxy-1,4-dithiane-2,5-dicarboxylate
CID 24749363
ethyl 2-[2-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-1,3-dithiane-2-carboxylate
CID 11758843
ethyl (9S,10R)-9-methyl-10-prop-1-en-2-yl-1,5-dithiaspiro[5.5]undecane-9-carboxylate
CID 135024211
ethyl 2-[1-(3-nitrophenyl)ethyl]-1,3-dithiane-2-carboxylate
CID 139350284
ethyl 5-acetyl-2,5-dihydroxy-1,4-dithiane-2-carboxylate
CID 71142412
ethyl (1S,6S)-7-methylbicyclo[4.1.0]heptane-7-carboxylate
CID 6932755
ethane;ethyl 1-methylcyclohexane-1-carboxylate;methane
CID 142438427
diethyl 2,2-dimethylcyclopentane-1,1-dicarboxylate
CID 135041560
ethyl 3-oxo-2-prop-2-enylthiane-2-carboxylate
CID 14200664
cis-(1S,2R)-2-ethoxycarbonyl-1,2-dimethylcyclohexane-1-carboxylic acid
CID 175835686
ethyl (1S)-2,2-difluoro-1-methylcyclopropane-1-carboxylate
CID 92980111
ethyl 1-fluorocyclopentane-1-carboxylate
CID 14460277

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-1,3-dithiane-2-carboxylate?
The IUPAC name of ethyl 2-methyl-1,3-dithiane-2-carboxylate (CID 13497642) is ethyl 2-methyl-1,3-dithiane-2-carboxylate.
What is the SMILES notation for ethyl 2-methyl-1,3-dithiane-2-carboxylate?
The canonical SMILES for ethyl 2-methyl-1,3-dithiane-2-carboxylate is CCOC(=O)C1(C)SCCCS1.
What is the InChIKey of ethyl 2-methyl-1,3-dithiane-2-carboxylate?
The InChIKey is RBSJPXHRNXIHKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2S2/c1-3-10-7(9)8(2)11-5-4-6-12-8/h3-6H2,1-2H3.
What are the key properties of ethyl 2-methyl-1,3-dithiane-2-carboxylate?
ethyl 2-methyl-1,3-dithiane-2-carboxylate has a molecular weight of 206.33 g/mol, XLogP of 2.14, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-1,3-dithiane-2-carboxylate is sourced from PubChem (CID 13497642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).