(2-ethoxycarbothioylsulfanyl-2-methyl-5-oxohexyl) acetate

C12H20O4S2 — CID 101416961

IUPAC(2-ethoxycarbothioylsulfanyl-2-methyl-5-oxohexyl) acetate
SMILESCCOC(=S)SC(C)(CCC(C)=O)COC(C)=O
InChIInChI=1S/C12H20O4S2/c1-5-15-11(17)18-12(4,7-6-9(2)13)8-16-10(3)14/h5-8H2,1-4H3
InChIKeyYUSIQIYKESIQII-UHFFFAOYSA-N
MW292.42 g/mol
LogP2.73
Rot. Bonds7

About (2-ethoxycarbothioylsulfanyl-2-methyl-5-oxohexyl) acetate

(2-ethoxycarbothioylsulfanyl-2-methyl-5-oxohexyl) acetate (PubChem CID 101416961) has the molecular formula C12H20O4S2 and a molecular weight of 292.42 g/mol. Its IUPAC name is (2-ethoxycarbothioylsulfanyl-2-methyl-5-oxohexyl) acetate.

Molecular Properties

Compound Name(2-ethoxycarbothioylsulfanyl-2-methyl-5-oxohexyl) acetate
PubChem CID101416961
Molecular FormulaC12H20O4S2
Molecular Weight292.42 g/mol
Exact Mass292.08
IUPAC Name(2-ethoxycarbothioylsulfanyl-2-methyl-5-oxohexyl) acetate
SMILESCCOC(=S)SC(C)(CCC(C)=O)COC(C)=O
InChIInChI=1S/C12H20O4S2/c1-5-15-11(17)18-12(4,7-6-9(2)13)8-16-10(3)14/h5-8H2,1-4H3
InChIKeyYUSIQIYKESIQII-UHFFFAOYSA-N
XLogP2.73
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(1-Ethoxycarbothioylsulfanyl-3,3-dimethyl-5-oxohexyl) 2,2-dimethylpropanoate
CID 101966391
[2,6-Bis(ethoxycarbothioylsulfanyl)-5-oxohexyl] acetate
CID 102080605
Methyl 4-ethoxycarbothioylsulfanyl-2-methyl-5-oxohexanoate
CID 176592694
Diethyl 2-methylsulfanylcarbothioylhexanedioate
CID 10913356
4-Oxohexyl 2-ethoxycarbothioylsulfanyl-2-methylpropanoate
CID 157408266

Frequently Asked Questions

What is the IUPAC name of (2-ethoxycarbothioylsulfanyl-2-methyl-5-oxohexyl) acetate?
The IUPAC name of (2-ethoxycarbothioylsulfanyl-2-methyl-5-oxohexyl) acetate (CID 101416961) is (2-ethoxycarbothioylsulfanyl-2-methyl-5-oxohexyl) acetate.
What is the SMILES notation for (2-ethoxycarbothioylsulfanyl-2-methyl-5-oxohexyl) acetate?
The canonical SMILES for (2-ethoxycarbothioylsulfanyl-2-methyl-5-oxohexyl) acetate is CCOC(=S)SC(C)(CCC(C)=O)COC(C)=O.
What is the InChIKey of (2-ethoxycarbothioylsulfanyl-2-methyl-5-oxohexyl) acetate?
The InChIKey is YUSIQIYKESIQII-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4S2/c1-5-15-11(17)18-12(4,7-6-9(2)13)8-16-10(3)14/h5-8H2,1-4H3.
What are the key properties of (2-ethoxycarbothioylsulfanyl-2-methyl-5-oxohexyl) acetate?
(2-ethoxycarbothioylsulfanyl-2-methyl-5-oxohexyl) acetate has a molecular weight of 292.42 g/mol, XLogP of 2.73, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethoxycarbothioylsulfanyl-2-methyl-5-oxohexyl) acetate is sourced from PubChem (CID 101416961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).