[3-(sulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl pentanoate

C13H22O3S — CID 57238573

IUPAC[3-(sulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl pentanoate
SMILESCCCCC(=O)OCC1C2CCC(O2)C1CS
InChIInChI=1S/C13H22O3S/c1-2-3-4-13(14)15-7-9-10(8-17)12-6-5-11(9)16-12/h9-12,17H,2-8H2,1H3
InChIKeyHVDVFWZWWQRFMC-UHFFFAOYSA-N
MW258.38 g/mol
LogP2.44
Rot. Bonds6

About [3-(sulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl pentanoate

[3-(sulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl pentanoate (PubChem CID 57238573) has the molecular formula C13H22O3S and a molecular weight of 258.38 g/mol. Its IUPAC name is [3-(sulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl pentanoate.

Molecular Properties

Compound Name[3-(sulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl pentanoate
PubChem CID57238573
Molecular FormulaC13H22O3S
Molecular Weight258.38 g/mol
Exact Mass258.13
IUPAC Name[3-(sulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl pentanoate
SMILESCCCCC(=O)OCC1C2CCC(O2)C1CS
InChIInChI=1S/C13H22O3S/c1-2-3-4-13(14)15-7-9-10(8-17)12-6-5-11(9)16-12/h9-12,17H,2-8H2,1H3
InChIKeyHVDVFWZWWQRFMC-UHFFFAOYSA-N
XLogP2.44
TPSA35.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.38
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[4-(pentanoyloxymethyl)-7-oxabicyclo[4.1.0]heptan-3-yl]methyl pentanoate
CID 59735654
[4-(pentanoyloxymethyl)cyclohexyl]methyl pentanoate
CID 101298142
[(2S,5S)-5-(iodomethyl)oxolan-2-yl]methyl pentanoate
CID 118183523
[4-(hexanoyloxymethyl)cyclohexyl]methyl hexanoate
CID 101298146
(2-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl heptanoate
CID 141017018
9-bicyclo[6.1.0]non-4-ynylmethyl hexanoate
CID 166809617
1-O-[[(1R,3R,6R)-7-oxabicyclo[4.1.0]heptan-3-yl]methyl] 6-O-[[(1R,3S,6R)-7-oxabicyclo[4.1.0]heptan-3-yl]methyl] hexanedioate
CID 98097153
[(1R,2S)-2-(hexadecanoyloxymethyl)-3-(hydroxymethyl)cyclopropyl]methyl hexadecanoate
CID 11365499
[2-(hexanoyloxymethyl)cyclohexyl]methyl hexanoate
CID 101298144
cyclobutylmethyl octanoate
CID 176885511
cycloheptylmethyl hexanoate
CID 54549126
[(1S,2S)-2-(octanoyloxymethyl)cyclohexyl]methyl octanoate
CID 10862202

Frequently Asked Questions

What is the IUPAC name of [3-(sulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl pentanoate?
The IUPAC name of [3-(sulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl pentanoate (CID 57238573) is [3-(sulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl pentanoate.
What is the SMILES notation for [3-(sulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl pentanoate?
The canonical SMILES for [3-(sulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl pentanoate is CCCCC(=O)OCC1C2CCC(O2)C1CS.
What is the InChIKey of [3-(sulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl pentanoate?
The InChIKey is HVDVFWZWWQRFMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3S/c1-2-3-4-13(14)15-7-9-10(8-17)12-6-5-11(9)16-12/h9-12,17H,2-8H2,1H3.
What are the key properties of [3-(sulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl pentanoate?
[3-(sulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl pentanoate has a molecular weight of 258.38 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(sulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl pentanoate is sourced from PubChem (CID 57238573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).