ethyl 2-butyl-1,3-dithiolane-2-carboxylate

C10H18O2S2 — CID 150014521

IUPACethyl 2-butyl-1,3-dithiolane-2-carboxylate
SMILESCCCCC1(C(=O)OCC)SCCS1
InChIInChI=1S/C10H18O2S2/c1-3-5-6-10(9(11)12-4-2)13-7-8-14-10/h3-8H2,1-2H3
InChIKeyDDZBFYGKAFMYSA-UHFFFAOYSA-N
MW234.39 g/mol
LogP2.92
Rot. Bonds5

About ethyl 2-butyl-1,3-dithiolane-2-carboxylate

ethyl 2-butyl-1,3-dithiolane-2-carboxylate (PubChem CID 150014521) has the molecular formula C10H18O2S2 and a molecular weight of 234.39 g/mol. Its IUPAC name is ethyl 2-butyl-1,3-dithiolane-2-carboxylate.

Molecular Properties

Compound Nameethyl 2-butyl-1,3-dithiolane-2-carboxylate
PubChem CID150014521
Molecular FormulaC10H18O2S2
Molecular Weight234.39 g/mol
Exact Mass234.07
IUPAC Nameethyl 2-butyl-1,3-dithiolane-2-carboxylate
SMILESCCCCC1(C(=O)OCC)SCCS1
InChIInChI=1S/C10H18O2S2/c1-3-5-6-10(9(11)12-4-2)13-7-8-14-10/h3-8H2,1-2H3
InChIKeyDDZBFYGKAFMYSA-UHFFFAOYSA-N
XLogP2.92
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.39
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(Methylthio)propyl hexanoate
CID 46779102
(S)-3-Methylthiohexyl hexanoate
CID 543585
Ethyl 2-butyl-1,3-dithiane-2-carboxylate
CID 303708
3-(2-Methyl-[1,3]dithiolan-2-yl)-propionic acid, ethyl ester
CID 576648
(12R)-12-methyl-11-oxa-1,4-dithiaspiro[4.9]tetradecan-10-one
CID 12513955
(2S,5R)-Tetrahydrothiophene-2,5-dicarboxylic acid dimethyl ester
CID 13425807
Methyl 2-methyl-1,3-dithiolane-2-propanoate
CID 10921676
Methyl 6-acetylsulfanylhexanoate
CID 44472838
Ethyl 6-(propylthio)hexanoate
CID 64294098
Butyl 2-(6-fluorohexylsulfanyl)hexanoate
CID 87339634
Propyl 2-(4-fluorobutylsulfanyl)hexanoate
CID 87339687
Ethyl 2-(5-fluoroheptylsulfanyl)hexanoate
CID 87339773

Frequently Asked Questions

What is the IUPAC name of ethyl 2-butyl-1,3-dithiolane-2-carboxylate?
The IUPAC name of ethyl 2-butyl-1,3-dithiolane-2-carboxylate (CID 150014521) is ethyl 2-butyl-1,3-dithiolane-2-carboxylate.
What is the SMILES notation for ethyl 2-butyl-1,3-dithiolane-2-carboxylate?
The canonical SMILES for ethyl 2-butyl-1,3-dithiolane-2-carboxylate is CCCCC1(C(=O)OCC)SCCS1.
What is the InChIKey of ethyl 2-butyl-1,3-dithiolane-2-carboxylate?
The InChIKey is DDZBFYGKAFMYSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2S2/c1-3-5-6-10(9(11)12-4-2)13-7-8-14-10/h3-8H2,1-2H3.
What are the key properties of ethyl 2-butyl-1,3-dithiolane-2-carboxylate?
ethyl 2-butyl-1,3-dithiolane-2-carboxylate has a molecular weight of 234.39 g/mol, XLogP of 2.92, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-butyl-1,3-dithiolane-2-carboxylate is sourced from PubChem (CID 150014521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).