5-(phenoxymethyl)oxolane-3-thiol

C11H14O2S — CID 18924021

IUPAC5-(phenoxymethyl)oxolane-3-thiol
SMILESSC1COC(COc2ccccc2)C1
InChIInChI=1S/C11H14O2S/c14-11-6-10(13-8-11)7-12-9-4-2-1-3-5-9/h1-5,10-11,14H,6-8H2
InChIKeyBDOKIQOJRVAJKU-UHFFFAOYSA-N
MW210.30 g/mol
LogP2.15
Rot. Bonds3

About 5-(phenoxymethyl)oxolane-3-thiol

5-(phenoxymethyl)oxolane-3-thiol (PubChem CID 18924021) has the molecular formula C11H14O2S and a molecular weight of 210.30 g/mol. Its IUPAC name is 5-(phenoxymethyl)oxolane-3-thiol.

Molecular Properties

Compound Name5-(phenoxymethyl)oxolane-3-thiol
PubChem CID18924021
Molecular FormulaC11H14O2S
Molecular Weight210.30 g/mol
Exact Mass210.07
IUPAC Name5-(phenoxymethyl)oxolane-3-thiol
SMILESSC1COC(COc2ccccc2)C1
InChIInChI=1S/C11H14O2S/c14-11-6-10(13-8-11)7-12-9-4-2-1-3-5-9/h1-5,10-11,14H,6-8H2
InChIKeyBDOKIQOJRVAJKU-UHFFFAOYSA-N
XLogP2.15
TPSA18.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.30
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethene;2-(phenoxymethyl)oxirane
CID 135283522
ethane;tetrakis(2-(phenoxymethyl)oxirane)
CID 160621496
ethane;(2S)-2-(phenoxymethyl)oxirane
CID 164913694
1,1'-biphenyl;2-(phenoxymethyl)oxirane;propane
CID 90797707
carbanide;ethane;methane;tris(2-(phenoxymethyl)oxirane);bis(yttrium)
CID 162167972
[6-(phenoxymethyl)oxan-3-yl]methanamine
CID 58923660
bis(1,4-diethylbenzene);tris(2-(phenoxymethyl)oxirane)
CID 158955106
[(2S,5S)-5-(phenoxymethyl)oxan-2-yl]methanamine
CID 129389570
(2S)-2-[[4-[[(2S)-oxiran-2-yl]methoxy]phenoxy]methyl]oxirane
CID 677176
but-1-ene;2-(phenoxymethyl)oxirane
CID 142029605
7-oxabicyclo[4.1.0]heptane;2-(phenoxymethyl)oxirane
CID 158637466
(2R)-2-[[4-[(E)-2-phenylethenyl]phenoxy]methyl]oxirane
CID 129392534

Frequently Asked Questions

What is the IUPAC name of 5-(phenoxymethyl)oxolane-3-thiol?
The IUPAC name of 5-(phenoxymethyl)oxolane-3-thiol (CID 18924021) is 5-(phenoxymethyl)oxolane-3-thiol.
What is the SMILES notation for 5-(phenoxymethyl)oxolane-3-thiol?
The canonical SMILES for 5-(phenoxymethyl)oxolane-3-thiol is SC1COC(COc2ccccc2)C1.
What is the InChIKey of 5-(phenoxymethyl)oxolane-3-thiol?
The InChIKey is BDOKIQOJRVAJKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2S/c14-11-6-10(13-8-11)7-12-9-4-2-1-3-5-9/h1-5,10-11,14H,6-8H2.
What are the key properties of 5-(phenoxymethyl)oxolane-3-thiol?
5-(phenoxymethyl)oxolane-3-thiol has a molecular weight of 210.30 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(phenoxymethyl)oxolane-3-thiol is sourced from PubChem (CID 18924021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).