S-phenyl (3E)-4,8-dimethylnona-3,7-dienethioate

C17H22OS — CID 10540304

IUPACS-phenyl (3E)-4,8-dimethylnona-3,7-dienethioate
SMILESCC(C)=CCC/C(C)=C/CC(=O)Sc1ccccc1
InChIInChI=1S/C17H22OS/c1-14(2)8-7-9-15(3)12-13-17(18)19-16-10-5-4-6-11-16/h4-6,8,10-12H,7,9,13H2,1-3H3/b15-12+
InChIKeyGEEXJSPJRBPUOI-NTCAYCPXSA-N
MW274.43 g/mol
LogP5.39
Rot. Bonds6

About S-phenyl (3E)-4,8-dimethylnona-3,7-dienethioate

S-phenyl (3E)-4,8-dimethylnona-3,7-dienethioate (PubChem CID 10540304) has the molecular formula C17H22OS and a molecular weight of 274.43 g/mol. Its IUPAC name is S-phenyl (3E)-4,8-dimethylnona-3,7-dienethioate.

Molecular Properties

Compound NameS-phenyl (3E)-4,8-dimethylnona-3,7-dienethioate
PubChem CID10540304
Molecular FormulaC17H22OS
Molecular Weight274.43 g/mol
Exact Mass274.14
IUPAC NameS-phenyl (3E)-4,8-dimethylnona-3,7-dienethioate
SMILESCC(C)=CCC/C(C)=C/CC(=O)Sc1ccccc1
InChIInChI=1S/C17H22OS/c1-14(2)8-7-9-15(3)12-13-17(18)19-16-10-5-4-6-11-16/h4-6,8,10-12H,7,9,13H2,1-3H3/b15-12+
InChIKeyGEEXJSPJRBPUOI-NTCAYCPXSA-N
XLogP5.39
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500274.43
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-phenyl (3E)-4,8-dimethylnona-3,7-dienethioate?
The IUPAC name of S-phenyl (3E)-4,8-dimethylnona-3,7-dienethioate (CID 10540304) is S-phenyl (3E)-4,8-dimethylnona-3,7-dienethioate.
What is the SMILES notation for S-phenyl (3E)-4,8-dimethylnona-3,7-dienethioate?
The canonical SMILES for S-phenyl (3E)-4,8-dimethylnona-3,7-dienethioate is CC(C)=CCC/C(C)=C/CC(=O)Sc1ccccc1.
What is the InChIKey of S-phenyl (3E)-4,8-dimethylnona-3,7-dienethioate?
The InChIKey is GEEXJSPJRBPUOI-NTCAYCPXSA-N. The full InChI is InChI=1S/C17H22OS/c1-14(2)8-7-9-15(3)12-13-17(18)19-16-10-5-4-6-11-16/h4-6,8,10-12H,7,9,13H2,1-3H3/b15-12+.
What are the key properties of S-phenyl (3E)-4,8-dimethylnona-3,7-dienethioate?
S-phenyl (3E)-4,8-dimethylnona-3,7-dienethioate has a molecular weight of 274.43 g/mol, XLogP of 5.39, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-phenyl (3E)-4,8-dimethylnona-3,7-dienethioate is sourced from PubChem (CID 10540304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).