2-tert-butyl-5-hexa-1,3-dienyl-5-methyl-1,3-oxathiolan-4-one

C14H22O2S — CID 90937491

IUPAC2-tert-butyl-5-hexa-1,3-dienyl-5-methyl-1,3-oxathiolan-4-one
SMILESCCC=CC=CC1(C)OC(C(C)(C)C)SC1=O
InChIInChI=1S/C14H22O2S/c1-6-7-8-9-10-14(5)11(15)17-12(16-14)13(2,3)4/h7-10,12H,6H2,1-5H3
InChIKeySZCFSMLGRPXJSF-UHFFFAOYSA-N
MW254.39 g/mol
LogP3.93
Rot. Bonds3

About 2-tert-butyl-5-hexa-1,3-dienyl-5-methyl-1,3-oxathiolan-4-one

2-tert-butyl-5-hexa-1,3-dienyl-5-methyl-1,3-oxathiolan-4-one (PubChem CID 90937491) has the molecular formula C14H22O2S and a molecular weight of 254.39 g/mol. Its IUPAC name is 2-tert-butyl-5-hexa-1,3-dienyl-5-methyl-1,3-oxathiolan-4-one.

Molecular Properties

Compound Name2-tert-butyl-5-hexa-1,3-dienyl-5-methyl-1,3-oxathiolan-4-one
PubChem CID90937491
Molecular FormulaC14H22O2S
Molecular Weight254.39 g/mol
Exact Mass254.13
IUPAC Name2-tert-butyl-5-hexa-1,3-dienyl-5-methyl-1,3-oxathiolan-4-one
SMILESCCC=CC=CC1(C)OC(C(C)(C)C)SC1=O
InChIInChI=1S/C14H22O2S/c1-6-7-8-9-10-14(5)11(15)17-12(16-14)13(2,3)4/h7-10,12H,6H2,1-5H3
InChIKeySZCFSMLGRPXJSF-UHFFFAOYSA-N
XLogP3.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.39
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-hexa-1,3-dienyl-5-methyl-1,3-oxathiolan-4-one?
The IUPAC name of 2-tert-butyl-5-hexa-1,3-dienyl-5-methyl-1,3-oxathiolan-4-one (CID 90937491) is 2-tert-butyl-5-hexa-1,3-dienyl-5-methyl-1,3-oxathiolan-4-one.
What is the SMILES notation for 2-tert-butyl-5-hexa-1,3-dienyl-5-methyl-1,3-oxathiolan-4-one?
The canonical SMILES for 2-tert-butyl-5-hexa-1,3-dienyl-5-methyl-1,3-oxathiolan-4-one is CCC=CC=CC1(C)OC(C(C)(C)C)SC1=O.
What is the InChIKey of 2-tert-butyl-5-hexa-1,3-dienyl-5-methyl-1,3-oxathiolan-4-one?
The InChIKey is SZCFSMLGRPXJSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O2S/c1-6-7-8-9-10-14(5)11(15)17-12(16-14)13(2,3)4/h7-10,12H,6H2,1-5H3.
What are the key properties of 2-tert-butyl-5-hexa-1,3-dienyl-5-methyl-1,3-oxathiolan-4-one?
2-tert-butyl-5-hexa-1,3-dienyl-5-methyl-1,3-oxathiolan-4-one has a molecular weight of 254.39 g/mol, XLogP of 3.93, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-hexa-1,3-dienyl-5-methyl-1,3-oxathiolan-4-one is sourced from PubChem (CID 90937491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).