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

C12H24OS — CID 146330311

IUPAC5-tert-butyl-2-(2,2-dimethylpropyl)-1,3-oxathiolane
SMILESCC(C)(C)CC1OC(C(C)(C)C)CS1
InChIInChI=1S/C12H24OS/c1-11(2,3)7-10-13-9(8-14-10)12(4,5)6/h9-10H,7-8H2,1-6H3
InChIKeyZMHKZQZMMQGADM-UHFFFAOYSA-N
MW216.39 g/mol
LogP3.93
Rot. Bonds1

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

5-tert-butyl-2-(2,2-dimethylpropyl)-1,3-oxathiolane (PubChem CID 146330311) has the molecular formula C12H24OS and a molecular weight of 216.39 g/mol. Its IUPAC name is 5-tert-butyl-2-(2,2-dimethylpropyl)-1,3-oxathiolane.

Molecular Properties

Compound Name5-tert-butyl-2-(2,2-dimethylpropyl)-1,3-oxathiolane
PubChem CID146330311
Molecular FormulaC12H24OS
Molecular Weight216.39 g/mol
Exact Mass216.15
IUPAC Name5-tert-butyl-2-(2,2-dimethylpropyl)-1,3-oxathiolane
SMILESCC(C)(C)CC1OC(C(C)(C)C)CS1
InChIInChI=1S/C12H24OS/c1-11(2,3)7-10-13-9(8-14-10)12(4,5)6/h9-10H,7-8H2,1-6H3
InChIKeyZMHKZQZMMQGADM-UHFFFAOYSA-N
XLogP3.93
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.39
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-(2,2-dimethylpropyl)-1,3-oxathiolane?
The IUPAC name of 5-tert-butyl-2-(2,2-dimethylpropyl)-1,3-oxathiolane (CID 146330311) is 5-tert-butyl-2-(2,2-dimethylpropyl)-1,3-oxathiolane.
What is the SMILES notation for 5-tert-butyl-2-(2,2-dimethylpropyl)-1,3-oxathiolane?
The canonical SMILES for 5-tert-butyl-2-(2,2-dimethylpropyl)-1,3-oxathiolane is CC(C)(C)CC1OC(C(C)(C)C)CS1.
What is the InChIKey of 5-tert-butyl-2-(2,2-dimethylpropyl)-1,3-oxathiolane?
The InChIKey is ZMHKZQZMMQGADM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24OS/c1-11(2,3)7-10-13-9(8-14-10)12(4,5)6/h9-10H,7-8H2,1-6H3.
What are the key properties of 5-tert-butyl-2-(2,2-dimethylpropyl)-1,3-oxathiolane?
5-tert-butyl-2-(2,2-dimethylpropyl)-1,3-oxathiolane has a molecular weight of 216.39 g/mol, XLogP of 3.93, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-(2,2-dimethylpropyl)-1,3-oxathiolane is sourced from PubChem (CID 146330311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).