5-(2-ethylsulfanylethyl)oxan-2-one

C9H16O2S — CID 142135513

IUPAC5-(2-ethylsulfanylethyl)oxan-2-one
SMILESCCSCCC1CCC(=O)OC1
InChIInChI=1S/C9H16O2S/c1-2-12-6-5-8-3-4-9(10)11-7-8/h8H,2-7H2,1H3
InChIKeyKTACOROXVJTGQG-UHFFFAOYSA-N
MW188.29 g/mol
LogP2.08
Rot. Bonds4

About 5-(2-ethylsulfanylethyl)oxan-2-one

5-(2-ethylsulfanylethyl)oxan-2-one (PubChem CID 142135513) has the molecular formula C9H16O2S and a molecular weight of 188.29 g/mol. Its IUPAC name is 5-(2-ethylsulfanylethyl)oxan-2-one.

Molecular Properties

Compound Name5-(2-ethylsulfanylethyl)oxan-2-one
PubChem CID142135513
Molecular FormulaC9H16O2S
Molecular Weight188.29 g/mol
Exact Mass188.09
IUPAC Name5-(2-ethylsulfanylethyl)oxan-2-one
SMILESCCSCCC1CCC(=O)OC1
InChIInChI=1S/C9H16O2S/c1-2-12-6-5-8-3-4-9(10)11-7-8/h8H,2-7H2,1H3
InChIKeyKTACOROXVJTGQG-UHFFFAOYSA-N
XLogP2.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.29
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-Ethylhexyl [(oxan-2-yl)sulfanyl]acetate
CID 21049669
3-Methylsulfanylpropyl 4-ethyloctanoate
CID 91575014
(4R,5R,6R)-4-(1,3-dithiolan-2-yl)-5,6-dimethyloxan-2-one
CID 11117935
Tetrahydro-3-(2-(2-methyl-1,3-dithiolan-2-yl)ethyl)-2H-pyran-2-one
CID 11311178
Bis(2-ethylhexyl) thiodivalerate
CID 14885133
[2-Ethoxycarbothioylsulfanyl-3-(2-oxothiolan-3-yl)propyl] acetate
CID 135045476
Methyl 2-fluoro-2-(thian-3-yl)acetate
CID 105446132
Methyl 2-fluoro-3-(thian-4-yl)propanoate
CID 105459104
Methyl 2,2-difluoro-2-(thian-3-yl)acetate
CID 105464003
Methyl 2,2-difluoro-3-(thian-4-yl)propanoate
CID 105481987
Methyl 2-(4-fluorothian-3-yl)acetate
CID 105530079
Methyl 2-(4,4-difluorothian-3-yl)acetate
CID 105530080

Frequently Asked Questions

What is the IUPAC name of 5-(2-ethylsulfanylethyl)oxan-2-one?
The IUPAC name of 5-(2-ethylsulfanylethyl)oxan-2-one (CID 142135513) is 5-(2-ethylsulfanylethyl)oxan-2-one.
What is the SMILES notation for 5-(2-ethylsulfanylethyl)oxan-2-one?
The canonical SMILES for 5-(2-ethylsulfanylethyl)oxan-2-one is CCSCCC1CCC(=O)OC1.
What is the InChIKey of 5-(2-ethylsulfanylethyl)oxan-2-one?
The InChIKey is KTACOROXVJTGQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2S/c1-2-12-6-5-8-3-4-9(10)11-7-8/h8H,2-7H2,1H3.
What are the key properties of 5-(2-ethylsulfanylethyl)oxan-2-one?
5-(2-ethylsulfanylethyl)oxan-2-one has a molecular weight of 188.29 g/mol, XLogP of 2.08, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-ethylsulfanylethyl)oxan-2-one is sourced from PubChem (CID 142135513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).