ethyl 2-methyl-4-phenylsulfanylocta-2,3-dienoate

C17H22O2S — CID 11109053

IUPACethyl 2-methyl-4-phenylsulfanylocta-2,3-dienoate
SMILESCCCCC(=C=C(C)C(=O)OCC)Sc1ccccc1
InChIInChI=1S/C17H22O2S/c1-4-6-10-16(13-14(3)17(18)19-5-2)20-15-11-8-7-9-12-15/h7-9,11-12H,4-6,10H2,1-3H3
InChIKeyDNJADVFYOHXKSO-UHFFFAOYSA-N
MW290.43 g/mol
LogP4.96
Rot. Bonds7

About ethyl 2-methyl-4-phenylsulfanylocta-2,3-dienoate

ethyl 2-methyl-4-phenylsulfanylocta-2,3-dienoate (PubChem CID 11109053) has the molecular formula C17H22O2S and a molecular weight of 290.43 g/mol. Its IUPAC name is ethyl 2-methyl-4-phenylsulfanylocta-2,3-dienoate.

Molecular Properties

Compound Nameethyl 2-methyl-4-phenylsulfanylocta-2,3-dienoate
PubChem CID11109053
Molecular FormulaC17H22O2S
Molecular Weight290.43 g/mol
Exact Mass290.13
IUPAC Nameethyl 2-methyl-4-phenylsulfanylocta-2,3-dienoate
SMILESCCCCC(=C=C(C)C(=O)OCC)Sc1ccccc1
InChIInChI=1S/C17H22O2S/c1-4-6-10-16(13-14(3)17(18)19-5-2)20-15-11-8-7-9-12-15/h7-9,11-12H,4-6,10H2,1-3H3
InChIKeyDNJADVFYOHXKSO-UHFFFAOYSA-N
XLogP4.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-4-phenylsulfanylocta-2,3-dienoate?
The IUPAC name of ethyl 2-methyl-4-phenylsulfanylocta-2,3-dienoate (CID 11109053) is ethyl 2-methyl-4-phenylsulfanylocta-2,3-dienoate.
What is the SMILES notation for ethyl 2-methyl-4-phenylsulfanylocta-2,3-dienoate?
The canonical SMILES for ethyl 2-methyl-4-phenylsulfanylocta-2,3-dienoate is CCCCC(=C=C(C)C(=O)OCC)Sc1ccccc1.
What is the InChIKey of ethyl 2-methyl-4-phenylsulfanylocta-2,3-dienoate?
The InChIKey is DNJADVFYOHXKSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O2S/c1-4-6-10-16(13-14(3)17(18)19-5-2)20-15-11-8-7-9-12-15/h7-9,11-12H,4-6,10H2,1-3H3.
What are the key properties of ethyl 2-methyl-4-phenylsulfanylocta-2,3-dienoate?
ethyl 2-methyl-4-phenylsulfanylocta-2,3-dienoate has a molecular weight of 290.43 g/mol, XLogP of 4.96, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-4-phenylsulfanylocta-2,3-dienoate is sourced from PubChem (CID 11109053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).