3-tert-butyl-1,4-oxathiane

C8H16OS — CID 552725

IUPAC3-tert-butyl-1,4-oxathiane
SMILESCC(C)(C)C1COCCS1
InChIInChI=1S/C8H16OS/c1-8(2,3)7-6-9-4-5-10-7/h7H,4-6H2,1-3H3
InChIKeyLUIBQAUQYWLVGS-UHFFFAOYSA-N
MW160.28 g/mol
LogP2.16
Rot. Bonds

About 3-tert-butyl-1,4-oxathiane

3-tert-butyl-1,4-oxathiane (PubChem CID 552725) has the molecular formula C8H16OS and a molecular weight of 160.28 g/mol. Its IUPAC name is 3-tert-butyl-1,4-oxathiane.

Molecular Properties

Compound Name3-tert-butyl-1,4-oxathiane
PubChem CID552725
Molecular FormulaC8H16OS
Molecular Weight160.28 g/mol
Exact Mass160.09
IUPAC Name3-tert-butyl-1,4-oxathiane
SMILESCC(C)(C)C1COCCS1
InChIInChI=1S/C8H16OS/c1-8(2,3)7-6-9-4-5-10-7/h7H,4-6H2,1-3H3
InChIKeyLUIBQAUQYWLVGS-UHFFFAOYSA-N
XLogP2.16
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.28
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1,4-oxathiane?
The IUPAC name of 3-tert-butyl-1,4-oxathiane (CID 552725) is 3-tert-butyl-1,4-oxathiane.
What is the SMILES notation for 3-tert-butyl-1,4-oxathiane?
The canonical SMILES for 3-tert-butyl-1,4-oxathiane is CC(C)(C)C1COCCS1.
What is the InChIKey of 3-tert-butyl-1,4-oxathiane?
The InChIKey is LUIBQAUQYWLVGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16OS/c1-8(2,3)7-6-9-4-5-10-7/h7H,4-6H2,1-3H3.
What are the key properties of 3-tert-butyl-1,4-oxathiane?
3-tert-butyl-1,4-oxathiane has a molecular weight of 160.28 g/mol, XLogP of 2.16, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1,4-oxathiane is sourced from PubChem (CID 552725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).