2-[3-(phenoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethanethiol

C15H20O2S — CID 139686474

IUPAC2-[3-(phenoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethanethiol
SMILESSCCC1C2CCC(O2)C1COc1ccccc1
InChIInChI=1S/C15H20O2S/c18-9-8-12-13(15-7-6-14(12)17-15)10-16-11-4-2-1-3-5-11/h1-5,12-15,18H,6-10H2
InChIKeyKKANMXVAPWDZDE-UHFFFAOYSA-N
MW264.39 g/mol
LogP3.18
Rot. Bonds5

About 2-[3-(phenoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethanethiol

2-[3-(phenoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethanethiol (PubChem CID 139686474) has the molecular formula C15H20O2S and a molecular weight of 264.39 g/mol. Its IUPAC name is 2-[3-(phenoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethanethiol.

Molecular Properties

Compound Name2-[3-(phenoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethanethiol
PubChem CID139686474
Molecular FormulaC15H20O2S
Molecular Weight264.39 g/mol
Exact Mass264.12
IUPAC Name2-[3-(phenoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethanethiol
SMILESSCCC1C2CCC(O2)C1COc1ccccc1
InChIInChI=1S/C15H20O2S/c18-9-8-12-13(15-7-6-14(12)17-15)10-16-11-4-2-1-3-5-11/h1-5,12-15,18H,6-10H2
InChIKeyKKANMXVAPWDZDE-UHFFFAOYSA-N
XLogP3.18
TPSA18.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.39
LogP ≤ 53.18
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

(2E,5Z)-7-[(1S,2S,3S,4R)-3-(phenoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hepta-2,5-dienoic acid
CID 70453624
7-[(1R,2R,3R,4S)-3-(phenoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 54038465
cyclopropylmethoxybenzene
CID 12712156
7-oxabicyclo[4.1.0]heptane;2-(phenoxymethyl)oxirane
CID 158637466
cyclohexylmethoxybenzene
CID 14399287
3-phenoxypropane-1-thiol
CID 18792707
(4-hexylcyclohexyl)methoxybenzene
CID 57019623
7-[3-[2-[(1S,2S,3R,4R)-3-(2-phenoxyethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]phenoxy]heptanoic acid
CID 18598922
2-(phenoxymethyl)oxane-3,4-diol
CID 171557855
ethane;tetrakis(2-(phenoxymethyl)oxirane)
CID 160621496
ethene;2-(phenoxymethyl)oxirane
CID 135283522
ethane;(2S)-2-(phenoxymethyl)oxirane
CID 164913694

Frequently Asked Questions

What is the IUPAC name of 2-[3-(phenoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethanethiol?
The IUPAC name of 2-[3-(phenoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethanethiol (CID 139686474) is 2-[3-(phenoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethanethiol.
What is the SMILES notation for 2-[3-(phenoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethanethiol?
The canonical SMILES for 2-[3-(phenoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethanethiol is SCCC1C2CCC(O2)C1COc1ccccc1.
What is the InChIKey of 2-[3-(phenoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethanethiol?
The InChIKey is KKANMXVAPWDZDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O2S/c18-9-8-12-13(15-7-6-14(12)17-15)10-16-11-4-2-1-3-5-11/h1-5,12-15,18H,6-10H2.
What are the key properties of 2-[3-(phenoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethanethiol?
2-[3-(phenoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethanethiol has a molecular weight of 264.39 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(phenoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethanethiol is sourced from PubChem (CID 139686474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).