2-tert-butyl-4-[(E)-1-hydroxy-2-methylbut-2-enyl]-1,3-oxathiolan-5-one

C12H20O3S — CID 70888857

IUPAC2-tert-butyl-4-[(E)-1-hydroxy-2-methylbut-2-enyl]-1,3-oxathiolan-5-one
SMILESC/C=C(\C)C(O)C1SC(C(C)(C)C)OC1=O
InChIInChI=1S/C12H20O3S/c1-6-7(2)8(13)9-10(14)15-11(16-9)12(3,4)5/h6,8-9,11,13H,1-5H3/b7-6+
InChIKeyMGTISPGSZAZBRL-VOTSOKGWSA-N
MW244.36 g/mol
LogP2.34
Rot. Bonds2

About 2-tert-butyl-4-[(E)-1-hydroxy-2-methylbut-2-enyl]-1,3-oxathiolan-5-one

2-tert-butyl-4-[(E)-1-hydroxy-2-methylbut-2-enyl]-1,3-oxathiolan-5-one (PubChem CID 70888857) has the molecular formula C12H20O3S and a molecular weight of 244.36 g/mol. Its IUPAC name is 2-tert-butyl-4-[(E)-1-hydroxy-2-methylbut-2-enyl]-1,3-oxathiolan-5-one.

Molecular Properties

Compound Name2-tert-butyl-4-[(E)-1-hydroxy-2-methylbut-2-enyl]-1,3-oxathiolan-5-one
PubChem CID70888857
Molecular FormulaC12H20O3S
Molecular Weight244.36 g/mol
Exact Mass244.11
IUPAC Name2-tert-butyl-4-[(E)-1-hydroxy-2-methylbut-2-enyl]-1,3-oxathiolan-5-one
SMILESC/C=C(\C)C(O)C1SC(C(C)(C)C)OC1=O
InChIInChI=1S/C12H20O3S/c1-6-7(2)8(13)9-10(14)15-11(16-9)12(3,4)5/h6,8-9,11,13H,1-5H3/b7-6+
InChIKeyMGTISPGSZAZBRL-VOTSOKGWSA-N
XLogP2.34
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.36
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-tert-butyl-4-[(E)-1-hydroxy-2-methylbut-2-enyl]-1,3-oxathiolan-5-one?
The IUPAC name of 2-tert-butyl-4-[(E)-1-hydroxy-2-methylbut-2-enyl]-1,3-oxathiolan-5-one (CID 70888857) is 2-tert-butyl-4-[(E)-1-hydroxy-2-methylbut-2-enyl]-1,3-oxathiolan-5-one.
What is the SMILES notation for 2-tert-butyl-4-[(E)-1-hydroxy-2-methylbut-2-enyl]-1,3-oxathiolan-5-one?
The canonical SMILES for 2-tert-butyl-4-[(E)-1-hydroxy-2-methylbut-2-enyl]-1,3-oxathiolan-5-one is C/C=C(\C)C(O)C1SC(C(C)(C)C)OC1=O.
What is the InChIKey of 2-tert-butyl-4-[(E)-1-hydroxy-2-methylbut-2-enyl]-1,3-oxathiolan-5-one?
The InChIKey is MGTISPGSZAZBRL-VOTSOKGWSA-N. The full InChI is InChI=1S/C12H20O3S/c1-6-7(2)8(13)9-10(14)15-11(16-9)12(3,4)5/h6,8-9,11,13H,1-5H3/b7-6+.
What are the key properties of 2-tert-butyl-4-[(E)-1-hydroxy-2-methylbut-2-enyl]-1,3-oxathiolan-5-one?
2-tert-butyl-4-[(E)-1-hydroxy-2-methylbut-2-enyl]-1,3-oxathiolan-5-one has a molecular weight of 244.36 g/mol, XLogP of 2.34, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-[(E)-1-hydroxy-2-methylbut-2-enyl]-1,3-oxathiolan-5-one is sourced from PubChem (CID 70888857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).