5-butylsulfanyl-5-pentyloxolan-2-one

C13H24O2S — CID 3078223

IUPAC5-butylsulfanyl-5-pentyloxolan-2-one
SMILESCCCCCC1(SCCCC)CCC(=O)O1
InChIInChI=1S/C13H24O2S/c1-3-5-7-9-13(16-11-6-4-2)10-8-12(14)15-13/h3-11H2,1-2H3
InChIKeyIEXMSULNSNGEQW-UHFFFAOYSA-N
MW244.40 g/mol
LogP4.13
Rot. Bonds8

About 5-butylsulfanyl-5-pentyloxolan-2-one

5-butylsulfanyl-5-pentyloxolan-2-one (PubChem CID 3078223) has the molecular formula C13H24O2S and a molecular weight of 244.40 g/mol. Its IUPAC name is 5-butylsulfanyl-5-pentyloxolan-2-one.

Molecular Properties

Compound Name5-butylsulfanyl-5-pentyloxolan-2-one
PubChem CID3078223
Molecular FormulaC13H24O2S
Molecular Weight244.40 g/mol
Exact Mass244.15
IUPAC Name5-butylsulfanyl-5-pentyloxolan-2-one
SMILESCCCCCC1(SCCCC)CCC(=O)O1
InChIInChI=1S/C13H24O2S/c1-3-5-7-9-13(16-11-6-4-2)10-8-12(14)15-13/h3-11H2,1-2H3
InChIKeyIEXMSULNSNGEQW-UHFFFAOYSA-N
XLogP4.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.40
LogP ≤ 54.13
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

1-Oxa-6-thiacycloheptadecan-17-one
CID 137251
5-(Butylsulfanyl)-5-propyloxolan-2-one
CID 3078221
1-Oxa-6-thiacyclopentadecan-15-one
CID 137173
Methyl 9,12-epithiostearate
CID 598645
Methyl 11-(methylsulfanyl)undecanoate
CID 15934917
(12R)-12-methyl-11-oxa-1,4-dithiaspiro[4.9]tetradecan-10-one
CID 12513955
Methyl 2-methylsulfanyl-9-oxodecanoate
CID 14472840
1-Oxa-6-thiacyclohexadecan-16-one
CID 18799197
1-Oxa-5-thiacyclohexadecan-16-one
CID 19702287
Dilauroyl thiodipropionate
CID 53708205
Methyl 9-(5-pentylthiolan-2-yl)nonanoate
CID 68144393
3-(Methylthio)propyl nonanoate
CID 91699133

Frequently Asked Questions

What is the IUPAC name of 5-butylsulfanyl-5-pentyloxolan-2-one?
The IUPAC name of 5-butylsulfanyl-5-pentyloxolan-2-one (CID 3078223) is 5-butylsulfanyl-5-pentyloxolan-2-one.
What is the SMILES notation for 5-butylsulfanyl-5-pentyloxolan-2-one?
The canonical SMILES for 5-butylsulfanyl-5-pentyloxolan-2-one is CCCCCC1(SCCCC)CCC(=O)O1.
What is the InChIKey of 5-butylsulfanyl-5-pentyloxolan-2-one?
The InChIKey is IEXMSULNSNGEQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O2S/c1-3-5-7-9-13(16-11-6-4-2)10-8-12(14)15-13/h3-11H2,1-2H3.
What are the key properties of 5-butylsulfanyl-5-pentyloxolan-2-one?
5-butylsulfanyl-5-pentyloxolan-2-one has a molecular weight of 244.40 g/mol, XLogP of 4.13, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butylsulfanyl-5-pentyloxolan-2-one is sourced from PubChem (CID 3078223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).