2,2-dimethyl-4-prop-2-enyl-1,3-oxathiolan-5-one

C8H12O2S — CID 121269448

IUPAC2,2-dimethyl-4-prop-2-enyl-1,3-oxathiolan-5-one
SMILESC=CCC1SC(C)(C)OC1=O
InChIInChI=1S/C8H12O2S/c1-4-5-6-7(9)10-8(2,3)11-6/h4,6H,1,5H2,2-3H3
InChIKeyKVKFFSHXEFJSTC-UHFFFAOYSA-N
MW172.25 g/mol
LogP1.96
Rot. Bonds2

About 2,2-dimethyl-4-prop-2-enyl-1,3-oxathiolan-5-one

2,2-dimethyl-4-prop-2-enyl-1,3-oxathiolan-5-one (PubChem CID 121269448) has the molecular formula C8H12O2S and a molecular weight of 172.25 g/mol. Its IUPAC name is 2,2-dimethyl-4-prop-2-enyl-1,3-oxathiolan-5-one.

Molecular Properties

Compound Name2,2-dimethyl-4-prop-2-enyl-1,3-oxathiolan-5-one
PubChem CID121269448
Molecular FormulaC8H12O2S
Molecular Weight172.25 g/mol
Exact Mass172.06
IUPAC Name2,2-dimethyl-4-prop-2-enyl-1,3-oxathiolan-5-one
SMILESC=CCC1SC(C)(C)OC1=O
InChIInChI=1S/C8H12O2S/c1-4-5-6-7(9)10-8(2,3)11-6/h4,6H,1,5H2,2-3H3
InChIKeyKVKFFSHXEFJSTC-UHFFFAOYSA-N
XLogP1.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.25
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-prop-2-enyl-1,3-oxathiolan-5-one?
The IUPAC name of 2,2-dimethyl-4-prop-2-enyl-1,3-oxathiolan-5-one (CID 121269448) is 2,2-dimethyl-4-prop-2-enyl-1,3-oxathiolan-5-one.
What is the SMILES notation for 2,2-dimethyl-4-prop-2-enyl-1,3-oxathiolan-5-one?
The canonical SMILES for 2,2-dimethyl-4-prop-2-enyl-1,3-oxathiolan-5-one is C=CCC1SC(C)(C)OC1=O.
What is the InChIKey of 2,2-dimethyl-4-prop-2-enyl-1,3-oxathiolan-5-one?
The InChIKey is KVKFFSHXEFJSTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O2S/c1-4-5-6-7(9)10-8(2,3)11-6/h4,6H,1,5H2,2-3H3.
What are the key properties of 2,2-dimethyl-4-prop-2-enyl-1,3-oxathiolan-5-one?
2,2-dimethyl-4-prop-2-enyl-1,3-oxathiolan-5-one has a molecular weight of 172.25 g/mol, XLogP of 1.96, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-prop-2-enyl-1,3-oxathiolan-5-one is sourced from PubChem (CID 121269448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).