4-tert-butyl-1,3-oxathiole

C7H12OS — CID 58408004

IUPAC4-tert-butyl-1,3-oxathiole
SMILESCC(C)(C)C1=COCS1
InChIInChI=1S/C7H12OS/c1-7(2,3)6-4-8-5-9-6/h4H,5H2,1-3H3
InChIKeyYWORPYFYUHZWHN-UHFFFAOYSA-N
MW144.24 g/mol
LogP2.59
Rot. Bonds

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

4-tert-butyl-1,3-oxathiole (PubChem CID 58408004) has the molecular formula C7H12OS and a molecular weight of 144.24 g/mol. Its IUPAC name is 4-tert-butyl-1,3-oxathiole.

Molecular Properties

Compound Name4-tert-butyl-1,3-oxathiole
PubChem CID58408004
Molecular FormulaC7H12OS
Molecular Weight144.24 g/mol
Exact Mass144.06
IUPAC Name4-tert-butyl-1,3-oxathiole
SMILESCC(C)(C)C1=COCS1
InChIInChI=1S/C7H12OS/c1-7(2,3)6-4-8-5-9-6/h4H,5H2,1-3H3
InChIKeyYWORPYFYUHZWHN-UHFFFAOYSA-N
XLogP2.59
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.24
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4-tert-butyl-1,3-oxathiole with MolForge

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

Launch Full Analysis

Related Compounds

4-Ethyl-1,3-oxathiole
CID 68258214
5-Ethoxy-2,3-dihydrothiophene
CID 141120797
4-methoxy-3,3-dimethyl-2H-thiophene
CID 144510926
4-Methylsulfanyl-2,3-dihydrofuran
CID 154990187
1-Methoxy-3-methylsulfanylpenta-1,2-diene
CID 12210757

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1,3-oxathiole?
The IUPAC name of 4-tert-butyl-1,3-oxathiole (CID 58408004) is 4-tert-butyl-1,3-oxathiole.
What is the SMILES notation for 4-tert-butyl-1,3-oxathiole?
The canonical SMILES for 4-tert-butyl-1,3-oxathiole is CC(C)(C)C1=COCS1.
What is the InChIKey of 4-tert-butyl-1,3-oxathiole?
The InChIKey is YWORPYFYUHZWHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12OS/c1-7(2,3)6-4-8-5-9-6/h4H,5H2,1-3H3.
What are the key properties of 4-tert-butyl-1,3-oxathiole?
4-tert-butyl-1,3-oxathiole has a molecular weight of 144.24 g/mol, XLogP of 2.59, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1,3-oxathiole is sourced from PubChem (CID 58408004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).