2-tert-butyl-5-(phenoxymethyl)-1,3-oxathiolane

C14H20O2S — CID 101387768

IUPAC2-tert-butyl-5-(phenoxymethyl)-1,3-oxathiolane
SMILESCC(C)(C)C1OC(COc2ccccc2)CS1
InChIInChI=1S/C14H20O2S/c1-14(2,3)13-16-12(10-17-13)9-15-11-7-5-4-6-8-11/h4-8,12-13H,9-10H2,1-3H3
InChIKeyAVTPPQRADOYLEG-UHFFFAOYSA-N
MW252.38 g/mol
LogP3.57
Rot. Bonds3

About 2-tert-butyl-5-(phenoxymethyl)-1,3-oxathiolane

2-tert-butyl-5-(phenoxymethyl)-1,3-oxathiolane (PubChem CID 101387768) has the molecular formula C14H20O2S and a molecular weight of 252.38 g/mol. Its IUPAC name is 2-tert-butyl-5-(phenoxymethyl)-1,3-oxathiolane.

Molecular Properties

Compound Name2-tert-butyl-5-(phenoxymethyl)-1,3-oxathiolane
PubChem CID101387768
Molecular FormulaC14H20O2S
Molecular Weight252.38 g/mol
Exact Mass252.12
IUPAC Name2-tert-butyl-5-(phenoxymethyl)-1,3-oxathiolane
SMILESCC(C)(C)C1OC(COc2ccccc2)CS1
InChIInChI=1S/C14H20O2S/c1-14(2,3)13-16-12(10-17-13)9-15-11-7-5-4-6-8-11/h4-8,12-13H,9-10H2,1-3H3
InChIKeyAVTPPQRADOYLEG-UHFFFAOYSA-N
XLogP3.57
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethane;tetrakis(2-(phenoxymethyl)oxirane)
CID 160621496
ethane;(2S)-2-(phenoxymethyl)oxirane
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ethene;2-(phenoxymethyl)oxirane
CID 135283522
carbanide;ethane;methane;tris(2-(phenoxymethyl)oxirane);bis(yttrium)
CID 162167972
1,3-ditert-butylbenzene;ethane;methane;bis(2-(phenoxymethyl)oxirane)
CID 160560023
1,1'-biphenyl;2-(phenoxymethyl)oxirane;propane
CID 90797707
(2R,6R)-2-methyl-6-(phenoxymethyl)morpholine
CID 95439704
bis(1,4-diethylbenzene);tris(2-(phenoxymethyl)oxirane)
CID 158955106
2-ethoxy-4-(phenoxymethyl)-1,3-dioxolane
CID 121010325
(5S)-2,2-dimethyl-5-(phenoxymethyl)oxolane
CID 141293396
but-1-ene;2-(phenoxymethyl)oxirane
CID 142029605
7-oxabicyclo[4.1.0]heptane;2-(phenoxymethyl)oxirane
CID 158637466

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-(phenoxymethyl)-1,3-oxathiolane?
The IUPAC name of 2-tert-butyl-5-(phenoxymethyl)-1,3-oxathiolane (CID 101387768) is 2-tert-butyl-5-(phenoxymethyl)-1,3-oxathiolane.
What is the SMILES notation for 2-tert-butyl-5-(phenoxymethyl)-1,3-oxathiolane?
The canonical SMILES for 2-tert-butyl-5-(phenoxymethyl)-1,3-oxathiolane is CC(C)(C)C1OC(COc2ccccc2)CS1.
What is the InChIKey of 2-tert-butyl-5-(phenoxymethyl)-1,3-oxathiolane?
The InChIKey is AVTPPQRADOYLEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2S/c1-14(2,3)13-16-12(10-17-13)9-15-11-7-5-4-6-8-11/h4-8,12-13H,9-10H2,1-3H3.
What are the key properties of 2-tert-butyl-5-(phenoxymethyl)-1,3-oxathiolane?
2-tert-butyl-5-(phenoxymethyl)-1,3-oxathiolane has a molecular weight of 252.38 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-(phenoxymethyl)-1,3-oxathiolane is sourced from PubChem (CID 101387768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).