5-(2-ethylsulfanylethyl)oxan-2-one;4-(2-methylsulfanylethyl)oxolan-2-one

C16H28O4S2 — CID 142135512

IUPAC5-(2-ethylsulfanylethyl)oxan-2-one;4-(2-methylsulfanylethyl)oxolan-2-one
SMILESCCSCCC1CCC(=O)OC1.CSCCC1COC(=O)C1
InChIInChI=1S/C9H16O2S.C7H12O2S/c1-2-12-6-5-8-3-4-9(10)11-7-8;1-10-3-2-6-4-7(8)9-5-6/h8H,2-7H2,1H3;6H,2-5H2,1H3
InChIKeyGCNFTVVEDJNSFX-UHFFFAOYSA-N
MW348.53 g/mol
LogP3.39
Rot. Bonds7

About 5-(2-ethylsulfanylethyl)oxan-2-one;4-(2-methylsulfanylethyl)oxolan-2-one

5-(2-ethylsulfanylethyl)oxan-2-one;4-(2-methylsulfanylethyl)oxolan-2-one (PubChem CID 142135512) has the molecular formula C16H28O4S2 and a molecular weight of 348.53 g/mol. Its IUPAC name is 5-(2-ethylsulfanylethyl)oxan-2-one;4-(2-methylsulfanylethyl)oxolan-2-one.

Molecular Properties

Compound Name5-(2-ethylsulfanylethyl)oxan-2-one;4-(2-methylsulfanylethyl)oxolan-2-one
PubChem CID142135512
Molecular FormulaC16H28O4S2
Molecular Weight348.53 g/mol
Exact Mass348.14
IUPAC Name5-(2-ethylsulfanylethyl)oxan-2-one;4-(2-methylsulfanylethyl)oxolan-2-one
SMILESCCSCCC1CCC(=O)OC1.CSCCC1COC(=O)C1
InChIInChI=1S/C9H16O2S.C7H12O2S/c1-2-12-6-5-8-3-4-9(10)11-7-8;1-10-3-2-6-4-7(8)9-5-6/h8H,2-7H2,1H3;6H,2-5H2,1H3
InChIKeyGCNFTVVEDJNSFX-UHFFFAOYSA-N
XLogP3.39
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.53
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(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
[2-Ethoxycarbothioylsulfanyl-3-(2-oxothiolan-3-yl)propyl] acetate
CID 135045476
Ethyl 3-(2-oxotetrahydro-3-thiophenyl)propanoate
CID 11041823
S-[[5-[2-(2,2-dimethylpropanoylsulfanyl)propan-2-yl]-2-oxooxolan-3-yl]methyl] 2,2-dimethylpropanethioate
CID 19378121
Ethyl 3-(4-thianyl)propionate
CID 20143673
3-[2-[2-[2-(2-Oxooxan-3-yl)ethylsulfanyl]ethylsulfanyl]ethyl]oxan-2-one
CID 20633404
3-[2-[3-(2-Oxooxan-3-yl)sulfanylpropylsulfanyl]ethyl]oxan-2-one
CID 20633407
3-[3-[3-[3-(2-Oxooxolan-3-yl)propylsulfanyl]propylsulfanyl]propyl]oxolan-2-one
CID 20633409
4-[3-[3-[3-(2-Oxooxan-4-yl)propylsulfanyl]propylsulfanyl]propyl]oxan-2-one
CID 20633434
4-[3-[3-[3-(5-Oxooxolan-3-yl)propylsulfanyl]propylsulfanyl]propyl]oxolan-2-one
CID 20633436
5-[2-[2-[2-(6-Oxooxan-3-yl)ethylsulfanyl]ethylsulfanyl]ethyl]oxan-2-one
CID 20633462

Frequently Asked Questions

What is the IUPAC name of 5-(2-ethylsulfanylethyl)oxan-2-one;4-(2-methylsulfanylethyl)oxolan-2-one?
The IUPAC name of 5-(2-ethylsulfanylethyl)oxan-2-one;4-(2-methylsulfanylethyl)oxolan-2-one (CID 142135512) is 5-(2-ethylsulfanylethyl)oxan-2-one;4-(2-methylsulfanylethyl)oxolan-2-one.
What is the SMILES notation for 5-(2-ethylsulfanylethyl)oxan-2-one;4-(2-methylsulfanylethyl)oxolan-2-one?
The canonical SMILES for 5-(2-ethylsulfanylethyl)oxan-2-one;4-(2-methylsulfanylethyl)oxolan-2-one is CCSCCC1CCC(=O)OC1.CSCCC1COC(=O)C1.
What is the InChIKey of 5-(2-ethylsulfanylethyl)oxan-2-one;4-(2-methylsulfanylethyl)oxolan-2-one?
The InChIKey is GCNFTVVEDJNSFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2S.C7H12O2S/c1-2-12-6-5-8-3-4-9(10)11-7-8;1-10-3-2-6-4-7(8)9-5-6/h8H,2-7H2,1H3;6H,2-5H2,1H3.
What are the key properties of 5-(2-ethylsulfanylethyl)oxan-2-one;4-(2-methylsulfanylethyl)oxolan-2-one?
5-(2-ethylsulfanylethyl)oxan-2-one;4-(2-methylsulfanylethyl)oxolan-2-one has a molecular weight of 348.53 g/mol, XLogP of 3.39, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-ethylsulfanylethyl)oxan-2-one;4-(2-methylsulfanylethyl)oxolan-2-one is sourced from PubChem (CID 142135512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).