2,4,4-trimethyl-1,3-oxathiane

C7H14OS — CID 18539813

IUPAC2,4,4-trimethyl-1,3-oxathiane
SMILESCC1OCCC(C)(C)S1
InChIInChI=1S/C7H14OS/c1-6-8-5-4-7(2,3)9-6/h6H,4-5H2,1-3H3
InChIKeyRRVYBZOPLAEEFE-UHFFFAOYSA-N
MW146.25 g/mol
LogP2.26
Rot. Bonds

About 2,4,4-trimethyl-1,3-oxathiane

2,4,4-trimethyl-1,3-oxathiane (PubChem CID 18539813) has the molecular formula C7H14OS and a molecular weight of 146.25 g/mol. Its IUPAC name is 2,4,4-trimethyl-1,3-oxathiane.

Molecular Properties

Compound Name2,4,4-trimethyl-1,3-oxathiane
PubChem CID18539813
Molecular FormulaC7H14OS
Molecular Weight146.25 g/mol
Exact Mass146.08
IUPAC Name2,4,4-trimethyl-1,3-oxathiane
SMILESCC1OCCC(C)(C)S1
InChIInChI=1S/C7H14OS/c1-6-8-5-4-7(2,3)9-6/h6H,4-5H2,1-3H3
InChIKeyRRVYBZOPLAEEFE-UHFFFAOYSA-N
XLogP2.26
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.25
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2,4,4-trimethyl-1,3-oxathiane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,4,4-trimethyl-1,3-oxathiane?
The IUPAC name of 2,4,4-trimethyl-1,3-oxathiane (CID 18539813) is 2,4,4-trimethyl-1,3-oxathiane.
What is the SMILES notation for 2,4,4-trimethyl-1,3-oxathiane?
The canonical SMILES for 2,4,4-trimethyl-1,3-oxathiane is CC1OCCC(C)(C)S1.
What is the InChIKey of 2,4,4-trimethyl-1,3-oxathiane?
The InChIKey is RRVYBZOPLAEEFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14OS/c1-6-8-5-4-7(2,3)9-6/h6H,4-5H2,1-3H3.
What are the key properties of 2,4,4-trimethyl-1,3-oxathiane?
2,4,4-trimethyl-1,3-oxathiane has a molecular weight of 146.25 g/mol, XLogP of 2.26, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,4-trimethyl-1,3-oxathiane is sourced from PubChem (CID 18539813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).