4-(4-methoxyphenyl)-2,6-dimethyl-1,3-oxathiane

C13H18O2S — CID 20514302

IUPAC4-(4-methoxyphenyl)-2,6-dimethyl-1,3-oxathiane
SMILESCOc1ccc(C2CC(C)OC(C)S2)cc1
InChIInChI=1S/C13H18O2S/c1-9-8-13(16-10(2)15-9)11-4-6-12(14-3)7-5-11/h4-7,9-10,13H,8H2,1-3H3
InChIKeyLNFHSXAQXQEFMY-UHFFFAOYSA-N
MW238.35 g/mol
LogP3.62
Rot. Bonds2

About 4-(4-methoxyphenyl)-2,6-dimethyl-1,3-oxathiane

4-(4-methoxyphenyl)-2,6-dimethyl-1,3-oxathiane (PubChem CID 20514302) has the molecular formula C13H18O2S and a molecular weight of 238.35 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-2,6-dimethyl-1,3-oxathiane.

Molecular Properties

Compound Name4-(4-methoxyphenyl)-2,6-dimethyl-1,3-oxathiane
PubChem CID20514302
Molecular FormulaC13H18O2S
Molecular Weight238.35 g/mol
Exact Mass238.10
IUPAC Name4-(4-methoxyphenyl)-2,6-dimethyl-1,3-oxathiane
SMILESCOc1ccc(C2CC(C)OC(C)S2)cc1
InChIInChI=1S/C13H18O2S/c1-9-8-13(16-10(2)15-9)11-4-6-12(14-3)7-5-11/h4-7,9-10,13H,8H2,1-3H3
InChIKeyLNFHSXAQXQEFMY-UHFFFAOYSA-N
XLogP3.62
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.35
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)-2,6-dimethyl-1,3-oxathiane?
The IUPAC name of 4-(4-methoxyphenyl)-2,6-dimethyl-1,3-oxathiane (CID 20514302) is 4-(4-methoxyphenyl)-2,6-dimethyl-1,3-oxathiane.
What is the SMILES notation for 4-(4-methoxyphenyl)-2,6-dimethyl-1,3-oxathiane?
The canonical SMILES for 4-(4-methoxyphenyl)-2,6-dimethyl-1,3-oxathiane is COc1ccc(C2CC(C)OC(C)S2)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)-2,6-dimethyl-1,3-oxathiane?
The InChIKey is LNFHSXAQXQEFMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2S/c1-9-8-13(16-10(2)15-9)11-4-6-12(14-3)7-5-11/h4-7,9-10,13H,8H2,1-3H3.
What are the key properties of 4-(4-methoxyphenyl)-2,6-dimethyl-1,3-oxathiane?
4-(4-methoxyphenyl)-2,6-dimethyl-1,3-oxathiane has a molecular weight of 238.35 g/mol, XLogP of 3.62, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)-2,6-dimethyl-1,3-oxathiane is sourced from PubChem (CID 20514302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).