[(E,3S)-2,2,6-trimethyl-1-oxo-7-phenylsulfanylhept-5-en-3-yl] acetate

C18H24O3S — CID 10381359

IUPAC[(E,3S)-2,2,6-trimethyl-1-oxo-7-phenylsulfanylhept-5-en-3-yl] acetate
SMILESCC(=O)O[C@@H](C/C=C(\C)CSc1ccccc1)C(C)(C)C=O
InChIInChI=1S/C18H24O3S/c1-14(12-22-16-8-6-5-7-9-16)10-11-17(21-15(2)20)18(3,4)13-19/h5-10,13,17H,11-12H2,1-4H3/b14-10+/t17-/m0/s1
InChIKeyZDOVFNMMGYAVEC-SHRNQRGKSA-N
MW320.45 g/mol
LogP4.27
Rot. Bonds8

About [(E,3S)-2,2,6-trimethyl-1-oxo-7-phenylsulfanylhept-5-en-3-yl] acetate

[(E,3S)-2,2,6-trimethyl-1-oxo-7-phenylsulfanylhept-5-en-3-yl] acetate (PubChem CID 10381359) has the molecular formula C18H24O3S and a molecular weight of 320.45 g/mol. Its IUPAC name is [(E,3S)-2,2,6-trimethyl-1-oxo-7-phenylsulfanylhept-5-en-3-yl] acetate.

Molecular Properties

Compound Name[(E,3S)-2,2,6-trimethyl-1-oxo-7-phenylsulfanylhept-5-en-3-yl] acetate
PubChem CID10381359
Molecular FormulaC18H24O3S
Molecular Weight320.45 g/mol
Exact Mass320.14
IUPAC Name[(E,3S)-2,2,6-trimethyl-1-oxo-7-phenylsulfanylhept-5-en-3-yl] acetate
SMILESCC(=O)O[C@@H](C/C=C(\C)CSc1ccccc1)C(C)(C)C=O
InChIInChI=1S/C18H24O3S/c1-14(12-22-16-8-6-5-7-9-16)10-11-17(21-15(2)20)18(3,4)13-19/h5-10,13,17H,11-12H2,1-4H3/b14-10+/t17-/m0/s1
InChIKeyZDOVFNMMGYAVEC-SHRNQRGKSA-N
XLogP4.27
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.45
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(E,3S)-2,2,6-trimethyl-1-oxo-7-phenylsulfanylhept-5-en-3-yl] acetate?
The IUPAC name of [(E,3S)-2,2,6-trimethyl-1-oxo-7-phenylsulfanylhept-5-en-3-yl] acetate (CID 10381359) is [(E,3S)-2,2,6-trimethyl-1-oxo-7-phenylsulfanylhept-5-en-3-yl] acetate.
What is the SMILES notation for [(E,3S)-2,2,6-trimethyl-1-oxo-7-phenylsulfanylhept-5-en-3-yl] acetate?
The canonical SMILES for [(E,3S)-2,2,6-trimethyl-1-oxo-7-phenylsulfanylhept-5-en-3-yl] acetate is CC(=O)O[C@@H](C/C=C(\C)CSc1ccccc1)C(C)(C)C=O.
What is the InChIKey of [(E,3S)-2,2,6-trimethyl-1-oxo-7-phenylsulfanylhept-5-en-3-yl] acetate?
The InChIKey is ZDOVFNMMGYAVEC-SHRNQRGKSA-N. The full InChI is InChI=1S/C18H24O3S/c1-14(12-22-16-8-6-5-7-9-16)10-11-17(21-15(2)20)18(3,4)13-19/h5-10,13,17H,11-12H2,1-4H3/b14-10+/t17-/m0/s1.
What are the key properties of [(E,3S)-2,2,6-trimethyl-1-oxo-7-phenylsulfanylhept-5-en-3-yl] acetate?
[(E,3S)-2,2,6-trimethyl-1-oxo-7-phenylsulfanylhept-5-en-3-yl] acetate has a molecular weight of 320.45 g/mol, XLogP of 4.27, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,3S)-2,2,6-trimethyl-1-oxo-7-phenylsulfanylhept-5-en-3-yl] acetate is sourced from PubChem (CID 10381359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).