5-tert-butyl-2-methyl-1,3-oxathiane

C9H18OS — CID 552319

IUPAC5-tert-butyl-2-methyl-1,3-oxathiane
SMILESCC1OCC(C(C)(C)C)CS1
InChIInChI=1S/C9H18OS/c1-7-10-5-8(6-11-7)9(2,3)4/h7-8H,5-6H2,1-4H3
InChIKeyXTLNXEVVZVWOQG-UHFFFAOYSA-N
MW174.31 g/mol
LogP2.76
Rot. Bonds

About 5-tert-butyl-2-methyl-1,3-oxathiane

5-tert-butyl-2-methyl-1,3-oxathiane (PubChem CID 552319) has the molecular formula C9H18OS and a molecular weight of 174.31 g/mol. Its IUPAC name is 5-tert-butyl-2-methyl-1,3-oxathiane.

Molecular Properties

Compound Name5-tert-butyl-2-methyl-1,3-oxathiane
PubChem CID552319
Molecular FormulaC9H18OS
Molecular Weight174.31 g/mol
Exact Mass174.11
IUPAC Name5-tert-butyl-2-methyl-1,3-oxathiane
SMILESCC1OCC(C(C)(C)C)CS1
InChIInChI=1S/C9H18OS/c1-7-10-5-8(6-11-7)9(2,3)4/h7-8H,5-6H2,1-4H3
InChIKeyXTLNXEVVZVWOQG-UHFFFAOYSA-N
XLogP2.76
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.31
LogP ≤ 52.76
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-methyl-1,3-oxathiane?
The IUPAC name of 5-tert-butyl-2-methyl-1,3-oxathiane (CID 552319) is 5-tert-butyl-2-methyl-1,3-oxathiane.
What is the SMILES notation for 5-tert-butyl-2-methyl-1,3-oxathiane?
The canonical SMILES for 5-tert-butyl-2-methyl-1,3-oxathiane is CC1OCC(C(C)(C)C)CS1.
What is the InChIKey of 5-tert-butyl-2-methyl-1,3-oxathiane?
The InChIKey is XTLNXEVVZVWOQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18OS/c1-7-10-5-8(6-11-7)9(2,3)4/h7-8H,5-6H2,1-4H3.
What are the key properties of 5-tert-butyl-2-methyl-1,3-oxathiane?
5-tert-butyl-2-methyl-1,3-oxathiane has a molecular weight of 174.31 g/mol, XLogP of 2.76, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-methyl-1,3-oxathiane is sourced from PubChem (CID 552319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).