methyl (E)-8-cyano-6-(4-phenylsulfanylphenyl)oct-7-enoate

C22H23NO2S — CID 164666533

IUPACmethyl (E)-8-cyano-6-(4-phenylsulfanylphenyl)oct-7-enoate
SMILESCOC(=O)CCCCC(/C=C/C#N)c1ccc(Sc2ccccc2)cc1
InChIInChI=1S/C22H23NO2S/c1-25-22(24)12-6-5-8-18(9-7-17-23)19-13-15-21(16-14-19)26-20-10-3-2-4-11-20/h2-4,7,9-11,13-16,18H,5-6,8,12H2,1H3/b9-7+
InChIKeyDFRBRSGPPLQCNL-VQHVLOKHSA-N
MW365.50 g/mol
LogP5.73
Rot. Bonds9

About methyl (E)-8-cyano-6-(4-phenylsulfanylphenyl)oct-7-enoate

methyl (E)-8-cyano-6-(4-phenylsulfanylphenyl)oct-7-enoate (PubChem CID 164666533) has the molecular formula C22H23NO2S and a molecular weight of 365.50 g/mol. Its IUPAC name is methyl (E)-8-cyano-6-(4-phenylsulfanylphenyl)oct-7-enoate.

Molecular Properties

Compound Namemethyl (E)-8-cyano-6-(4-phenylsulfanylphenyl)oct-7-enoate
PubChem CID164666533
Molecular FormulaC22H23NO2S
Molecular Weight365.50 g/mol
Exact Mass365.14
IUPAC Namemethyl (E)-8-cyano-6-(4-phenylsulfanylphenyl)oct-7-enoate
SMILESCOC(=O)CCCCC(/C=C/C#N)c1ccc(Sc2ccccc2)cc1
InChIInChI=1S/C22H23NO2S/c1-25-22(24)12-6-5-8-18(9-7-17-23)19-13-15-21(16-14-19)26-20-10-3-2-4-11-20/h2-4,7,9-11,13-16,18H,5-6,8,12H2,1H3/b9-7+
InChIKeyDFRBRSGPPLQCNL-VQHVLOKHSA-N
XLogP5.73
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.50
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-Phenyl-2-{[4-(propan-2-yl)phenyl]sulfanyl}acetic acid
CID 22681959
3-Methyl-5-(4-phenylsulfanylphenyl)pentanoic acid
CID 90655693
Methyl 2-(2-fluorophenyl)sulfanyl-2-phenylpent-4-enoate
CID 146167283
Methyl 2-cyano-2-[3,4-dimethyl-2,5-dioxo-6-(p-tolylsulfanyl)cyclohex-3-en-1-yl]acetate
CID 15956219
Ethyl 3-phenyl-2-(phenylsulfanyl)propanoate
CID 257580
Methyl 2-phenyl-2-phenylsulfanylpent-4-enoate
CID 11055629
2-[5-Fluoro-2-(4-propan-2-ylphenyl)sulfanylphenyl]acetate
CID 6947731
2-[4-Fluoro-2-(4-propan-2-ylphenyl)sulfanylphenyl]acetate
CID 6947847
propan-2-yl (3R)-3-(3,5-difluorophenyl)-3-(4-methylsulfanylphenyl)propanoate
CID 16755365
2-[4-(1-Cyanoethyl)phenyl]sulfanyl-2-(3-fluorophenyl)acetic acid
CID 21162412
2-[4-(1-Cyanoethyl)phenyl]sulfanyl-2-(4-fluorophenyl)acetic acid
CID 21162418
Methyl 3-[4-[3-methyl-5-(trifluoromethyl)phenyl]sulfanylphenyl]propanoate
CID 22287567

Frequently Asked Questions

What is the IUPAC name of methyl (E)-8-cyano-6-(4-phenylsulfanylphenyl)oct-7-enoate?
The IUPAC name of methyl (E)-8-cyano-6-(4-phenylsulfanylphenyl)oct-7-enoate (CID 164666533) is methyl (E)-8-cyano-6-(4-phenylsulfanylphenyl)oct-7-enoate.
What is the SMILES notation for methyl (E)-8-cyano-6-(4-phenylsulfanylphenyl)oct-7-enoate?
The canonical SMILES for methyl (E)-8-cyano-6-(4-phenylsulfanylphenyl)oct-7-enoate is COC(=O)CCCCC(/C=C/C#N)c1ccc(Sc2ccccc2)cc1.
What is the InChIKey of methyl (E)-8-cyano-6-(4-phenylsulfanylphenyl)oct-7-enoate?
The InChIKey is DFRBRSGPPLQCNL-VQHVLOKHSA-N. The full InChI is InChI=1S/C22H23NO2S/c1-25-22(24)12-6-5-8-18(9-7-17-23)19-13-15-21(16-14-19)26-20-10-3-2-4-11-20/h2-4,7,9-11,13-16,18H,5-6,8,12H2,1H3/b9-7+.
What are the key properties of methyl (E)-8-cyano-6-(4-phenylsulfanylphenyl)oct-7-enoate?
methyl (E)-8-cyano-6-(4-phenylsulfanylphenyl)oct-7-enoate has a molecular weight of 365.50 g/mol, XLogP of 5.73, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-8-cyano-6-(4-phenylsulfanylphenyl)oct-7-enoate is sourced from PubChem (CID 164666533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).