[2,6-bis(ethoxycarbothioylsulfanyl)-5-oxohexyl] acetate

C14H22O5S4 — CID 102080605

IUPAC[2,6-bis(ethoxycarbothioylsulfanyl)-5-oxohexyl] acetate
SMILESCCOC(=S)SCC(=O)CCC(COC(C)=O)SC(=S)OCC
InChIInChI=1S/C14H22O5S4/c1-4-17-13(20)22-9-11(16)6-7-12(8-19-10(3)15)23-14(21)18-5-2/h12H,4-9H2,1-3H3
InChIKeyVJSDCGNCTYCXCO-UHFFFAOYSA-N
MW398.59 g/mol
LogP3.38
Rot. Bonds10

About [2,6-bis(ethoxycarbothioylsulfanyl)-5-oxohexyl] acetate

[2,6-bis(ethoxycarbothioylsulfanyl)-5-oxohexyl] acetate (PubChem CID 102080605) has the molecular formula C14H22O5S4 and a molecular weight of 398.59 g/mol. Its IUPAC name is [2,6-bis(ethoxycarbothioylsulfanyl)-5-oxohexyl] acetate.

Molecular Properties

Compound Name[2,6-bis(ethoxycarbothioylsulfanyl)-5-oxohexyl] acetate
PubChem CID102080605
Molecular FormulaC14H22O5S4
Molecular Weight398.59 g/mol
Exact Mass398.04
IUPAC Name[2,6-bis(ethoxycarbothioylsulfanyl)-5-oxohexyl] acetate
SMILESCCOC(=S)SCC(=O)CCC(COC(C)=O)SC(=S)OCC
InChIInChI=1S/C14H22O5S4/c1-4-17-13(20)22-9-11(16)6-7-12(8-19-10(3)15)23-14(21)18-5-2/h12H,4-9H2,1-3H3
InChIKeyVJSDCGNCTYCXCO-UHFFFAOYSA-N
XLogP3.38
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.59
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(2-Ethoxycarbothioylsulfanyl-2-methyl-5-oxohexyl) acetate
CID 101416961
(1-Ethoxycarbothioylsulfanyl-3,3-dimethyl-5-oxohexyl) 2,2-dimethylpropanoate
CID 101966391
[5-(2-Methylsulfanyl-1,3-dithian-2-yl)-5-oxopentyl] acetate
CID 15054691
Ethyl 5-ethoxy-4-ethoxycarbothioylsulfanylpentanoate
CID 101068491
6-(2-Ethoxycarbothioylsulfanylpropanoyloxy)hexyl 2-ethoxycarbothioylsulfanylpropanoate
CID 59620826
Ethyl 3-ethoxycarbonylsulfanylhexanoate
CID 122588404
Ethyl 2-acetylsulfanyl-5-oxohexanoate
CID 135171331
2-[2-(5-Oxohexoxy)ethyldisulfanyl]ethyl acetate
CID 140916152
Diethyl 2,5-bis(ethoxycarbothioylsulfanyl)hexanedioate
CID 169606976
Butylsulfanylmethyl 6-acetyloxyhexanoate
CID 174908877
3-Methylsulfanylhexyl 4-oxopentanoate
CID 175298420
[1,5-Bis(ethoxycarbothioylsulfanyl)-2-oxoundecan-6-yl] acetate
CID 11619729

Frequently Asked Questions

What is the IUPAC name of [2,6-bis(ethoxycarbothioylsulfanyl)-5-oxohexyl] acetate?
The IUPAC name of [2,6-bis(ethoxycarbothioylsulfanyl)-5-oxohexyl] acetate (CID 102080605) is [2,6-bis(ethoxycarbothioylsulfanyl)-5-oxohexyl] acetate.
What is the SMILES notation for [2,6-bis(ethoxycarbothioylsulfanyl)-5-oxohexyl] acetate?
The canonical SMILES for [2,6-bis(ethoxycarbothioylsulfanyl)-5-oxohexyl] acetate is CCOC(=S)SCC(=O)CCC(COC(C)=O)SC(=S)OCC.
What is the InChIKey of [2,6-bis(ethoxycarbothioylsulfanyl)-5-oxohexyl] acetate?
The InChIKey is VJSDCGNCTYCXCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O5S4/c1-4-17-13(20)22-9-11(16)6-7-12(8-19-10(3)15)23-14(21)18-5-2/h12H,4-9H2,1-3H3.
What are the key properties of [2,6-bis(ethoxycarbothioylsulfanyl)-5-oxohexyl] acetate?
[2,6-bis(ethoxycarbothioylsulfanyl)-5-oxohexyl] acetate has a molecular weight of 398.59 g/mol, XLogP of 3.38, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-bis(ethoxycarbothioylsulfanyl)-5-oxohexyl] acetate is sourced from PubChem (CID 102080605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).