oxan-2-ylmethyl 3-phenylsulfanylpropanoate

C15H20O3S — CID 78788879

IUPACoxan-2-ylmethyl 3-phenylsulfanylpropanoate
SMILESO=C(CCSc1ccccc1)OCC1CCCCO1
InChIInChI=1S/C15H20O3S/c16-15(18-12-13-6-4-5-10-17-13)9-11-19-14-7-2-1-3-8-14/h1-3,7-8,13H,4-6,9-12H2
InChIKeyPMNXFFQINLFMEW-UHFFFAOYSA-N
MW280.39 g/mol
LogP3.28
Rot. Bonds6

About oxan-2-ylmethyl 3-phenylsulfanylpropanoate

oxan-2-ylmethyl 3-phenylsulfanylpropanoate (PubChem CID 78788879) has the molecular formula C15H20O3S and a molecular weight of 280.39 g/mol. Its IUPAC name is oxan-2-ylmethyl 3-phenylsulfanylpropanoate.

Molecular Properties

Compound Nameoxan-2-ylmethyl 3-phenylsulfanylpropanoate
PubChem CID78788879
Molecular FormulaC15H20O3S
Molecular Weight280.39 g/mol
Exact Mass280.11
IUPAC Nameoxan-2-ylmethyl 3-phenylsulfanylpropanoate
SMILESO=C(CCSc1ccccc1)OCC1CCCCO1
InChIInChI=1S/C15H20O3S/c16-15(18-12-13-6-4-5-10-17-13)9-11-19-14-7-2-1-3-8-14/h1-3,7-8,13H,4-6,9-12H2
InChIKeyPMNXFFQINLFMEW-UHFFFAOYSA-N
XLogP3.28
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

oxan-2-ylmethyl 4-phenoxybutanoate
CID 78788814
oxolan-2-ylmethyl N-(2-phenylsulfanylethyl)carbamate
CID 119038406
[(2R)-oxolan-2-yl]methyl N-(2-phenylsulfanylethyl)carbamate
CID 100762774
bis(oxolan-2-ylmethyl) butanedioate;oxolan-2-ylmethyl benzoate
CID 67831288
oxan-2-ylmethyl 3-aminopropanoate
CID 61279646
oxan-2-ylmethyl 3-(oxolan-2-ylmethoxy)propanoate
CID 78885532
oxolan-2-ylmethyl 3-aminopropanoate
CID 22321347
oxan-2-ylmethyl 4-thiophen-2-ylbutanoate
CID 78790137
oxan-2-ylmethyl 3-phenylprop-2-enoate
CID 73083639
[2-(cyclohexylmethylamino)-2-oxoethyl] 3-phenylsulfanylpropanoate
CID 55315732
oxolan-2-ylmethyl 2-(2-aminophenyl)acetate
CID 61308884
oxolan-2-ylmethyl 3-(4-aminophenoxy)propanoate
CID 61308131

Frequently Asked Questions

What is the IUPAC name of oxan-2-ylmethyl 3-phenylsulfanylpropanoate?
The IUPAC name of oxan-2-ylmethyl 3-phenylsulfanylpropanoate (CID 78788879) is oxan-2-ylmethyl 3-phenylsulfanylpropanoate.
What is the SMILES notation for oxan-2-ylmethyl 3-phenylsulfanylpropanoate?
The canonical SMILES for oxan-2-ylmethyl 3-phenylsulfanylpropanoate is O=C(CCSc1ccccc1)OCC1CCCCO1.
What is the InChIKey of oxan-2-ylmethyl 3-phenylsulfanylpropanoate?
The InChIKey is PMNXFFQINLFMEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3S/c16-15(18-12-13-6-4-5-10-17-13)9-11-19-14-7-2-1-3-8-14/h1-3,7-8,13H,4-6,9-12H2.
What are the key properties of oxan-2-ylmethyl 3-phenylsulfanylpropanoate?
oxan-2-ylmethyl 3-phenylsulfanylpropanoate has a molecular weight of 280.39 g/mol, XLogP of 3.28, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-2-ylmethyl 3-phenylsulfanylpropanoate is sourced from PubChem (CID 78788879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).