ethyl 2-(2-ethylhexyl)-1,3-dithiane-2-carboxylate

C15H28O2S2 — CID 11130529

IUPACethyl 2-(2-ethylhexyl)-1,3-dithiane-2-carboxylate
SMILESCCCCC(CC)CC1(C(=O)OCC)SCCCS1
InChIInChI=1S/C15H28O2S2/c1-4-7-9-13(5-2)12-15(14(16)17-6-3)18-10-8-11-19-15/h13H,4-12H2,1-3H3
InChIKeyFIJRWTFEHOGRRM-UHFFFAOYSA-N
MW304.52 g/mol
LogP4.72
Rot. Bonds8

About ethyl 2-(2-ethylhexyl)-1,3-dithiane-2-carboxylate

ethyl 2-(2-ethylhexyl)-1,3-dithiane-2-carboxylate (PubChem CID 11130529) has the molecular formula C15H28O2S2 and a molecular weight of 304.52 g/mol. Its IUPAC name is ethyl 2-(2-ethylhexyl)-1,3-dithiane-2-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2-ethylhexyl)-1,3-dithiane-2-carboxylate
PubChem CID11130529
Molecular FormulaC15H28O2S2
Molecular Weight304.52 g/mol
Exact Mass304.15
IUPAC Nameethyl 2-(2-ethylhexyl)-1,3-dithiane-2-carboxylate
SMILESCCCCC(CC)CC1(C(=O)OCC)SCCCS1
InChIInChI=1S/C15H28O2S2/c1-4-7-9-13(5-2)12-15(14(16)17-6-3)18-10-8-11-19-15/h13H,4-12H2,1-3H3
InChIKeyFIJRWTFEHOGRRM-UHFFFAOYSA-N
XLogP4.72
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.52
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Methyl 1,5-dithiaspiro[5.11]heptadecane-7-carboxylate
CID 380708
3-Methylsulfanylpropyl 4-ethyloctanoate
CID 91575014
Ethyl 2-decyl-1,3-dithiane-2-carboxylate
CID 11221264
1,4-Dithiaspiro[4.5]decane-6-acetic acid, ethyl ester
CID 11253992
Tetrahydro-3-(2-(2-methyl-1,3-dithiolan-2-yl)ethyl)-2H-pyran-2-one
CID 11311178
Ethyl 7-acetylsulfanyl-3,7-dimethyloctanoate
CID 11587171
Methyl bis(ethylsulfanyl)(3-oxocyclohexyl)acetate
CID 13184709
Methyl 2-[2-(cyclohexanecarbonyl)-1,3-dithian-2-yl]acetate
CID 14435480
Ethyl 2-(6,10-dithiaspiro[4.5]decan-4-yl)acetate
CID 14908354
Methyl 2-(3-oxocyclohexyl)-1,3-dithiane-2-carboxylate
CID 135043347
2-Heptanthiol O O Ethyl-4-methylpentanoat
CID 162370838
ethyl (7S)-8,8,8-trifluoro-7-[(2S)-1-oxo-1,3-dithian-2-yl]octanoate
CID 102263067

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-ethylhexyl)-1,3-dithiane-2-carboxylate?
The IUPAC name of ethyl 2-(2-ethylhexyl)-1,3-dithiane-2-carboxylate (CID 11130529) is ethyl 2-(2-ethylhexyl)-1,3-dithiane-2-carboxylate.
What is the SMILES notation for ethyl 2-(2-ethylhexyl)-1,3-dithiane-2-carboxylate?
The canonical SMILES for ethyl 2-(2-ethylhexyl)-1,3-dithiane-2-carboxylate is CCCCC(CC)CC1(C(=O)OCC)SCCCS1.
What is the InChIKey of ethyl 2-(2-ethylhexyl)-1,3-dithiane-2-carboxylate?
The InChIKey is FIJRWTFEHOGRRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O2S2/c1-4-7-9-13(5-2)12-15(14(16)17-6-3)18-10-8-11-19-15/h13H,4-12H2,1-3H3.
What are the key properties of ethyl 2-(2-ethylhexyl)-1,3-dithiane-2-carboxylate?
ethyl 2-(2-ethylhexyl)-1,3-dithiane-2-carboxylate has a molecular weight of 304.52 g/mol, XLogP of 4.72, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-ethylhexyl)-1,3-dithiane-2-carboxylate is sourced from PubChem (CID 11130529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).