2-tert-butyl-4-methyl-4-prop-2-enyl-1,3-oxathiolan-5-one

C11H18O2S — CID 547710

IUPAC2-tert-butyl-4-methyl-4-prop-2-enyl-1,3-oxathiolan-5-one
SMILESC=CCC1(C)SC(C(C)(C)C)OC1=O
InChIInChI=1S/C11H18O2S/c1-6-7-11(5)8(12)13-9(14-11)10(2,3)4/h6,9H,1,7H2,2-5H3
InChIKeyMLRWYEHVROZFHV-UHFFFAOYSA-N
MW214.33 g/mol
LogP2.98
Rot. Bonds2

About 2-tert-butyl-4-methyl-4-prop-2-enyl-1,3-oxathiolan-5-one

2-tert-butyl-4-methyl-4-prop-2-enyl-1,3-oxathiolan-5-one (PubChem CID 547710) has the molecular formula C11H18O2S and a molecular weight of 214.33 g/mol. Its IUPAC name is 2-tert-butyl-4-methyl-4-prop-2-enyl-1,3-oxathiolan-5-one.

Molecular Properties

Compound Name2-tert-butyl-4-methyl-4-prop-2-enyl-1,3-oxathiolan-5-one
PubChem CID547710
Molecular FormulaC11H18O2S
Molecular Weight214.33 g/mol
Exact Mass214.10
IUPAC Name2-tert-butyl-4-methyl-4-prop-2-enyl-1,3-oxathiolan-5-one
SMILESC=CCC1(C)SC(C(C)(C)C)OC1=O
InChIInChI=1S/C11H18O2S/c1-6-7-11(5)8(12)13-9(14-11)10(2,3)4/h6,9H,1,7H2,2-5H3
InChIKeyMLRWYEHVROZFHV-UHFFFAOYSA-N
XLogP2.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.33
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-methyl-4-prop-2-enyl-1,3-oxathiolan-5-one?
The IUPAC name of 2-tert-butyl-4-methyl-4-prop-2-enyl-1,3-oxathiolan-5-one (CID 547710) is 2-tert-butyl-4-methyl-4-prop-2-enyl-1,3-oxathiolan-5-one.
What is the SMILES notation for 2-tert-butyl-4-methyl-4-prop-2-enyl-1,3-oxathiolan-5-one?
The canonical SMILES for 2-tert-butyl-4-methyl-4-prop-2-enyl-1,3-oxathiolan-5-one is C=CCC1(C)SC(C(C)(C)C)OC1=O.
What is the InChIKey of 2-tert-butyl-4-methyl-4-prop-2-enyl-1,3-oxathiolan-5-one?
The InChIKey is MLRWYEHVROZFHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O2S/c1-6-7-11(5)8(12)13-9(14-11)10(2,3)4/h6,9H,1,7H2,2-5H3.
What are the key properties of 2-tert-butyl-4-methyl-4-prop-2-enyl-1,3-oxathiolan-5-one?
2-tert-butyl-4-methyl-4-prop-2-enyl-1,3-oxathiolan-5-one has a molecular weight of 214.33 g/mol, XLogP of 2.98, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-methyl-4-prop-2-enyl-1,3-oxathiolan-5-one is sourced from PubChem (CID 547710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).