2-(phenylmethoxymethyl)oxane-3-thiol

C13H18O2S — CID 14206189

IUPAC2-(phenylmethoxymethyl)oxane-3-thiol
SMILESSC1CCCOC1COCc1ccccc1
InChIInChI=1S/C13H18O2S/c16-13-7-4-8-15-12(13)10-14-9-11-5-2-1-3-6-11/h1-3,5-6,12-13,16H,4,7-10H2
InChIKeyWHPGOEYBYOIMTK-UHFFFAOYSA-N
MW238.35 g/mol
LogP2.68
Rot. Bonds4

About 2-(phenylmethoxymethyl)oxane-3-thiol

2-(phenylmethoxymethyl)oxane-3-thiol (PubChem CID 14206189) has the molecular formula C13H18O2S and a molecular weight of 238.35 g/mol. Its IUPAC name is 2-(phenylmethoxymethyl)oxane-3-thiol.

Molecular Properties

Compound Name2-(phenylmethoxymethyl)oxane-3-thiol
PubChem CID14206189
Molecular FormulaC13H18O2S
Molecular Weight238.35 g/mol
Exact Mass238.10
IUPAC Name2-(phenylmethoxymethyl)oxane-3-thiol
SMILESSC1CCCOC1COCc1ccccc1
InChIInChI=1S/C13H18O2S/c16-13-7-4-8-15-12(13)10-14-9-11-5-2-1-3-6-11/h1-3,5-6,12-13,16H,4,7-10H2
InChIKeyWHPGOEYBYOIMTK-UHFFFAOYSA-N
XLogP2.68
TPSA18.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.35
LogP ≤ 52.68
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

(2R,3S,4S)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane
CID 16688925
benzene;3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane
CID 171558653
(2S,3S)-3-hexadecoxy-2-(phenylmethoxymethyl)oxane
CID 22841014
(2S,3S)-3-hexadecylsulfanyl-2-(phenylmethoxymethyl)oxane
CID 22841015
(2R)-2-(2-phenylmethoxyethyl)oxolane
CID 71119139
4-(phenylmethoxymethyl)oxepane
CID 151980287
[(2S,3R)-2-(phenylmethoxymethyl)oxan-3-yl] N-octadecylcarbamate
CID 54520508
[(2R,3S)-2-(phenylmethoxymethyl)oxolan-3-yl]methyl benzoate
CID 175638975
(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682
(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane-2-thiol
CID 102407549
(3R,4aS,8aR)-3-[(2R,3S)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,4a,6,7,8,8a-hexahydro-3H-pyrano[3,2-b]pyran-2-one
CID 11143306
[4-(phenylmethoxymethyl)cyclohexyl]methoxymethylbenzene
CID 100982245

Frequently Asked Questions

What is the IUPAC name of 2-(phenylmethoxymethyl)oxane-3-thiol?
The IUPAC name of 2-(phenylmethoxymethyl)oxane-3-thiol (CID 14206189) is 2-(phenylmethoxymethyl)oxane-3-thiol.
What is the SMILES notation for 2-(phenylmethoxymethyl)oxane-3-thiol?
The canonical SMILES for 2-(phenylmethoxymethyl)oxane-3-thiol is SC1CCCOC1COCc1ccccc1.
What is the InChIKey of 2-(phenylmethoxymethyl)oxane-3-thiol?
The InChIKey is WHPGOEYBYOIMTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2S/c16-13-7-4-8-15-12(13)10-14-9-11-5-2-1-3-6-11/h1-3,5-6,12-13,16H,4,7-10H2.
What are the key properties of 2-(phenylmethoxymethyl)oxane-3-thiol?
2-(phenylmethoxymethyl)oxane-3-thiol has a molecular weight of 238.35 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(phenylmethoxymethyl)oxane-3-thiol is sourced from PubChem (CID 14206189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).