ethyl (3Z)-3-[butylsulfanyl-(4-fluorophenyl)methylidene]nonanoate

C22H33FO2S — CID 102282504

IUPACethyl (3Z)-3-[butylsulfanyl-(4-fluorophenyl)methylidene]nonanoate
SMILESCCCCCC/C(CC(=O)OCC)=C(/SCCCC)c1ccc(F)cc1
InChIInChI=1S/C22H33FO2S/c1-4-7-9-10-11-19(17-21(24)25-6-3)22(26-16-8-5-2)18-12-14-20(23)15-13-18/h12-15H,4-11,16-17H2,1-3H3/b22-19-
InChIKeySXMFEHMPIUEEIL-QOCHGBHMSA-N
MW380.57 g/mol
LogP6.99
Rot. Bonds13

About ethyl (3Z)-3-[butylsulfanyl-(4-fluorophenyl)methylidene]nonanoate

ethyl (3Z)-3-[butylsulfanyl-(4-fluorophenyl)methylidene]nonanoate (PubChem CID 102282504) has the molecular formula C22H33FO2S and a molecular weight of 380.57 g/mol. Its IUPAC name is ethyl (3Z)-3-[butylsulfanyl-(4-fluorophenyl)methylidene]nonanoate.

Molecular Properties

Compound Nameethyl (3Z)-3-[butylsulfanyl-(4-fluorophenyl)methylidene]nonanoate
PubChem CID102282504
Molecular FormulaC22H33FO2S
Molecular Weight380.57 g/mol
Exact Mass380.22
IUPAC Nameethyl (3Z)-3-[butylsulfanyl-(4-fluorophenyl)methylidene]nonanoate
SMILESCCCCCC/C(CC(=O)OCC)=C(/SCCCC)c1ccc(F)cc1
InChIInChI=1S/C22H33FO2S/c1-4-7-9-10-11-19(17-21(24)25-6-3)22(26-16-8-5-2)18-12-14-20(23)15-13-18/h12-15H,4-11,16-17H2,1-3H3/b22-19-
InChIKeySXMFEHMPIUEEIL-QOCHGBHMSA-N
XLogP6.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.57
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl (3Z)-3-[butylsulfanyl-(4-fluorophenyl)methylidene]nonanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (3Z)-3-[iodo(methylsulfanyl)methylidene]dodecanoate
CID 102282494
ethyl 3-(4-fluorophenyl)-3-oxopropanoate;propane
CID 174275035
ethyl (3R)-3-[3-(4-fluorophenyl)-3-oxopropyl]sulfanylbutanoate
CID 97158700
(4-fluoro-2-nonanoyloxyphenyl) nonanoate
CID 142724563
ethyl 7-[ethyl-(4-fluorobenzoyl)amino]heptanoate
CID 163254624
ethyl 6-[2-ethoxy-1-(4-fluorophenyl)-2-oxoethoxy]hexanoate
CID 151612453
ethyl tetradecanoate
CID 89052756
CID 87572227
CID 87572227
pentakis(ethyl octanoate);hexane
CID 173194775
ethyl undecanoate
CID 12327
diethyl 2-[4-(pentadecylamino)benzoyl]pentanedioate
CID 21318891
1-(4-fluorophenyl)-3-pentylsulfanylpropan-1-one
CID 107752472

Frequently Asked Questions

What is the IUPAC name of ethyl (3Z)-3-[butylsulfanyl-(4-fluorophenyl)methylidene]nonanoate?
The IUPAC name of ethyl (3Z)-3-[butylsulfanyl-(4-fluorophenyl)methylidene]nonanoate (CID 102282504) is ethyl (3Z)-3-[butylsulfanyl-(4-fluorophenyl)methylidene]nonanoate.
What is the SMILES notation for ethyl (3Z)-3-[butylsulfanyl-(4-fluorophenyl)methylidene]nonanoate?
The canonical SMILES for ethyl (3Z)-3-[butylsulfanyl-(4-fluorophenyl)methylidene]nonanoate is CCCCCC/C(CC(=O)OCC)=C(/SCCCC)c1ccc(F)cc1.
What is the InChIKey of ethyl (3Z)-3-[butylsulfanyl-(4-fluorophenyl)methylidene]nonanoate?
The InChIKey is SXMFEHMPIUEEIL-QOCHGBHMSA-N. The full InChI is InChI=1S/C22H33FO2S/c1-4-7-9-10-11-19(17-21(24)25-6-3)22(26-16-8-5-2)18-12-14-20(23)15-13-18/h12-15H,4-11,16-17H2,1-3H3/b22-19-.
What are the key properties of ethyl (3Z)-3-[butylsulfanyl-(4-fluorophenyl)methylidene]nonanoate?
ethyl (3Z)-3-[butylsulfanyl-(4-fluorophenyl)methylidene]nonanoate has a molecular weight of 380.57 g/mol, XLogP of 6.99, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3Z)-3-[butylsulfanyl-(4-fluorophenyl)methylidene]nonanoate is sourced from PubChem (CID 102282504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).