3-tert-butyl-4-methylsulfanyl-2,2-diphenyloxetane

C20H24OS — CID 15696438

IUPAC3-tert-butyl-4-methylsulfanyl-2,2-diphenyloxetane
SMILESCSC1OC(c2ccccc2)(c2ccccc2)C1C(C)(C)C
InChIInChI=1S/C20H24OS/c1-19(2,3)17-18(22-4)21-20(17,15-11-7-5-8-12-15)16-13-9-6-10-14-16/h5-14,17-18H,1-4H3
InChIKeyKELSLVFAAMDZEE-UHFFFAOYSA-N
MW312.48 g/mol
LogP5.31
Rot. Bonds3

About 3-tert-butyl-4-methylsulfanyl-2,2-diphenyloxetane

3-tert-butyl-4-methylsulfanyl-2,2-diphenyloxetane (PubChem CID 15696438) has the molecular formula C20H24OS and a molecular weight of 312.48 g/mol. Its IUPAC name is 3-tert-butyl-4-methylsulfanyl-2,2-diphenyloxetane.

Molecular Properties

Compound Name3-tert-butyl-4-methylsulfanyl-2,2-diphenyloxetane
PubChem CID15696438
Molecular FormulaC20H24OS
Molecular Weight312.48 g/mol
Exact Mass312.15
IUPAC Name3-tert-butyl-4-methylsulfanyl-2,2-diphenyloxetane
SMILESCSC1OC(c2ccccc2)(c2ccccc2)C1C(C)(C)C
InChIInChI=1S/C20H24OS/c1-19(2,3)17-18(22-4)21-20(17,15-11-7-5-8-12-15)16-13-9-6-10-14-16/h5-14,17-18H,1-4H3
InChIKeyKELSLVFAAMDZEE-UHFFFAOYSA-N
XLogP5.31
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.48
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-4-methylsulfanyl-2,2-diphenyloxetane?
The IUPAC name of 3-tert-butyl-4-methylsulfanyl-2,2-diphenyloxetane (CID 15696438) is 3-tert-butyl-4-methylsulfanyl-2,2-diphenyloxetane.
What is the SMILES notation for 3-tert-butyl-4-methylsulfanyl-2,2-diphenyloxetane?
The canonical SMILES for 3-tert-butyl-4-methylsulfanyl-2,2-diphenyloxetane is CSC1OC(c2ccccc2)(c2ccccc2)C1C(C)(C)C.
What is the InChIKey of 3-tert-butyl-4-methylsulfanyl-2,2-diphenyloxetane?
The InChIKey is KELSLVFAAMDZEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24OS/c1-19(2,3)17-18(22-4)21-20(17,15-11-7-5-8-12-15)16-13-9-6-10-14-16/h5-14,17-18H,1-4H3.
What are the key properties of 3-tert-butyl-4-methylsulfanyl-2,2-diphenyloxetane?
3-tert-butyl-4-methylsulfanyl-2,2-diphenyloxetane has a molecular weight of 312.48 g/mol, XLogP of 5.31, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-4-methylsulfanyl-2,2-diphenyloxetane is sourced from PubChem (CID 15696438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).