[(1R)-2-tert-butylsulfinyl-1-(1-methylcyclohexa-2,5-dien-1-yl)ethyl] acetate

C15H24O3S — CID 11243097

IUPAC[(1R)-2-tert-butylsulfinyl-1-(1-methylcyclohexa-2,5-dien-1-yl)ethyl] acetate
SMILESCC(=O)O[C@@H](CS(=O)C(C)(C)C)C1(C)C=CCC=C1
InChIInChI=1S/C15H24O3S/c1-12(16)18-13(11-19(17)14(2,3)4)15(5)9-7-6-8-10-15/h7-10,13H,6,11H2,1-5H3/t13-,19?/m0/s1
InChIKeyYZLNNIGPUSTBKU-YTJLLHSVSA-N
MW284.42 g/mol
LogP2.99
Rot. Bonds4

About [(1R)-2-tert-butylsulfinyl-1-(1-methylcyclohexa-2,5-dien-1-yl)ethyl] acetate

[(1R)-2-tert-butylsulfinyl-1-(1-methylcyclohexa-2,5-dien-1-yl)ethyl] acetate (PubChem CID 11243097) has the molecular formula C15H24O3S and a molecular weight of 284.42 g/mol. Its IUPAC name is [(1R)-2-tert-butylsulfinyl-1-(1-methylcyclohexa-2,5-dien-1-yl)ethyl] acetate.

Molecular Properties

Compound Name[(1R)-2-tert-butylsulfinyl-1-(1-methylcyclohexa-2,5-dien-1-yl)ethyl] acetate
PubChem CID11243097
Molecular FormulaC15H24O3S
Molecular Weight284.42 g/mol
Exact Mass284.14
IUPAC Name[(1R)-2-tert-butylsulfinyl-1-(1-methylcyclohexa-2,5-dien-1-yl)ethyl] acetate
SMILESCC(=O)O[C@@H](CS(=O)C(C)(C)C)C1(C)C=CCC=C1
InChIInChI=1S/C15H24O3S/c1-12(16)18-13(11-19(17)14(2,3)4)15(5)9-7-6-8-10-15/h7-10,13H,6,11H2,1-5H3/t13-,19?/m0/s1
InChIKeyYZLNNIGPUSTBKU-YTJLLHSVSA-N
XLogP2.99
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.42
LogP ≤ 52.99
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

(2R,4R,5S)-5-methyl-2-(1-methylcyclohexa-2,5-dien-1-yl)-1,4-oxathiane 4-oxide
CID 11253136
(4S,5R)-5-methyl-2-(1-methylcyclohexa-2,5-dien-1-yl)-1,4-oxathiane 4-oxide
CID 11333619
3-[(1R)-2-tert-butylsulfinyl-1-methoxyethyl]-3-methylcyclohexa-1,4-diene
CID 11436785

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-tert-butylsulfinyl-1-(1-methylcyclohexa-2,5-dien-1-yl)ethyl] acetate?
The IUPAC name of [(1R)-2-tert-butylsulfinyl-1-(1-methylcyclohexa-2,5-dien-1-yl)ethyl] acetate (CID 11243097) is [(1R)-2-tert-butylsulfinyl-1-(1-methylcyclohexa-2,5-dien-1-yl)ethyl] acetate.
What is the SMILES notation for [(1R)-2-tert-butylsulfinyl-1-(1-methylcyclohexa-2,5-dien-1-yl)ethyl] acetate?
The canonical SMILES for [(1R)-2-tert-butylsulfinyl-1-(1-methylcyclohexa-2,5-dien-1-yl)ethyl] acetate is CC(=O)O[C@@H](CS(=O)C(C)(C)C)C1(C)C=CCC=C1.
What is the InChIKey of [(1R)-2-tert-butylsulfinyl-1-(1-methylcyclohexa-2,5-dien-1-yl)ethyl] acetate?
The InChIKey is YZLNNIGPUSTBKU-YTJLLHSVSA-N. The full InChI is InChI=1S/C15H24O3S/c1-12(16)18-13(11-19(17)14(2,3)4)15(5)9-7-6-8-10-15/h7-10,13H,6,11H2,1-5H3/t13-,19?/m0/s1.
What are the key properties of [(1R)-2-tert-butylsulfinyl-1-(1-methylcyclohexa-2,5-dien-1-yl)ethyl] acetate?
[(1R)-2-tert-butylsulfinyl-1-(1-methylcyclohexa-2,5-dien-1-yl)ethyl] acetate has a molecular weight of 284.42 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-tert-butylsulfinyl-1-(1-methylcyclohexa-2,5-dien-1-yl)ethyl] acetate is sourced from PubChem (CID 11243097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).