1-O,5-O-diethyl pentanebis(thioate)

C9H16O2S2 — CID 15562620

IUPAC1-O,5-O-diethyl pentanebis(thioate)
SMILESCCOC(=S)CCCC(=S)OCC
InChIInChI=1S/C9H16O2S2/c1-3-10-8(12)6-5-7-9(13)11-4-2/h3-7H2,1-2H3
InChIKeyDNOPMSIALYRWEK-UHFFFAOYSA-N
MW220.36 g/mol
LogP2.88
Rot. Bonds6

About 1-O,5-O-diethyl pentanebis(thioate)

1-O,5-O-diethyl pentanebis(thioate) (PubChem CID 15562620) has the molecular formula C9H16O2S2 and a molecular weight of 220.36 g/mol. Its IUPAC name is 1-O,5-O-diethyl pentanebis(thioate).

Molecular Properties

Compound Name1-O,5-O-diethyl pentanebis(thioate)
PubChem CID15562620
Molecular FormulaC9H16O2S2
Molecular Weight220.36 g/mol
Exact Mass220.06
IUPAC Name1-O,5-O-diethyl pentanebis(thioate)
SMILESCCOC(=S)CCCC(=S)OCC
InChIInChI=1S/C9H16O2S2/c1-3-10-8(12)6-5-7-9(13)11-4-2/h3-7H2,1-2H3
InChIKeyDNOPMSIALYRWEK-UHFFFAOYSA-N
XLogP2.88
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.36
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-ethoxy-5-sulfanylidenepentanoate
CID 54196447
O-ethyl nonanethioate
CID 54419775
O-ethyl 5-oxo-5-phenylpentanethioate
CID 142771303
O-propyl hexanethioate
CID 139806160
O-dodecyl heptanethioate
CID 140990759
O-heptadecyl pentanethioate
CID 139806129
O-propyl 4-aminobutanethioate
CID 91418071
O-[3-heptadecanethioyloxy-2,2-bis(heptadecanethioyloxymethyl)propyl] heptadecanethioate
CID 19990199
O-ethyl butanethioate;ethyl 3-hydroxybutanoate
CID 175802276
(2-ethoxy-2-sulfanylideneethyl) acetate
CID 57317236
ethoxymethanedithioic acid
CID 8823
O-[2,2-bis(nonadecanethioyloxymethyl)butyl] nonadecanethioate
CID 88760902

Frequently Asked Questions

What is the IUPAC name of 1-O,5-O-diethyl pentanebis(thioate)?
The IUPAC name of 1-O,5-O-diethyl pentanebis(thioate) (CID 15562620) is 1-O,5-O-diethyl pentanebis(thioate).
What is the SMILES notation for 1-O,5-O-diethyl pentanebis(thioate)?
The canonical SMILES for 1-O,5-O-diethyl pentanebis(thioate) is CCOC(=S)CCCC(=S)OCC.
What is the InChIKey of 1-O,5-O-diethyl pentanebis(thioate)?
The InChIKey is DNOPMSIALYRWEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2S2/c1-3-10-8(12)6-5-7-9(13)11-4-2/h3-7H2,1-2H3.
What are the key properties of 1-O,5-O-diethyl pentanebis(thioate)?
1-O,5-O-diethyl pentanebis(thioate) has a molecular weight of 220.36 g/mol, XLogP of 2.88, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O,5-O-diethyl pentanebis(thioate) is sourced from PubChem (CID 15562620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).