2,4,4-trimethyl-6-(1-phenylethyl)-1,3-oxathiane

C15H22OS — CID 117060708

IUPAC2,4,4-trimethyl-6-(1-phenylethyl)-1,3-oxathiane
SMILESCC1OC(C(C)c2ccccc2)CC(C)(C)S1
InChIInChI=1S/C15H22OS/c1-11(13-8-6-5-7-9-13)14-10-15(3,4)17-12(2)16-14/h5-9,11-12,14H,10H2,1-4H3
InChIKeyMGGVEERXNOMFQH-UHFFFAOYSA-N
MW250.41 g/mol
LogP4.44
Rot. Bonds2

About 2,4,4-trimethyl-6-(1-phenylethyl)-1,3-oxathiane

2,4,4-trimethyl-6-(1-phenylethyl)-1,3-oxathiane (PubChem CID 117060708) has the molecular formula C15H22OS and a molecular weight of 250.41 g/mol. Its IUPAC name is 2,4,4-trimethyl-6-(1-phenylethyl)-1,3-oxathiane.

Molecular Properties

Compound Name2,4,4-trimethyl-6-(1-phenylethyl)-1,3-oxathiane
PubChem CID117060708
Molecular FormulaC15H22OS
Molecular Weight250.41 g/mol
Exact Mass250.14
IUPAC Name2,4,4-trimethyl-6-(1-phenylethyl)-1,3-oxathiane
SMILESCC1OC(C(C)c2ccccc2)CC(C)(C)S1
InChIInChI=1S/C15H22OS/c1-11(13-8-6-5-7-9-13)14-10-15(3,4)17-12(2)16-14/h5-9,11-12,14H,10H2,1-4H3
InChIKeyMGGVEERXNOMFQH-UHFFFAOYSA-N
XLogP4.44
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.41
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,4,4-trimethyl-6-(1-phenylethyl)-1,3-oxathiane?
The IUPAC name of 2,4,4-trimethyl-6-(1-phenylethyl)-1,3-oxathiane (CID 117060708) is 2,4,4-trimethyl-6-(1-phenylethyl)-1,3-oxathiane.
What is the SMILES notation for 2,4,4-trimethyl-6-(1-phenylethyl)-1,3-oxathiane?
The canonical SMILES for 2,4,4-trimethyl-6-(1-phenylethyl)-1,3-oxathiane is CC1OC(C(C)c2ccccc2)CC(C)(C)S1.
What is the InChIKey of 2,4,4-trimethyl-6-(1-phenylethyl)-1,3-oxathiane?
The InChIKey is MGGVEERXNOMFQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22OS/c1-11(13-8-6-5-7-9-13)14-10-15(3,4)17-12(2)16-14/h5-9,11-12,14H,10H2,1-4H3.
What are the key properties of 2,4,4-trimethyl-6-(1-phenylethyl)-1,3-oxathiane?
2,4,4-trimethyl-6-(1-phenylethyl)-1,3-oxathiane has a molecular weight of 250.41 g/mol, XLogP of 4.44, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,4-trimethyl-6-(1-phenylethyl)-1,3-oxathiane is sourced from PubChem (CID 117060708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).