5-(4-phenylphenyl)sulfanylpentyl prop-2-enoate

C20H22O2S — CID 118222523

IUPAC5-(4-phenylphenyl)sulfanylpentyl prop-2-enoate
SMILESC=CC(=O)OCCCCCSc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C20H22O2S/c1-2-20(21)22-15-7-4-8-16-23-19-13-11-18(12-14-19)17-9-5-3-6-10-17/h2-3,5-6,9-14H,1,4,7-8,15-16H2
InChIKeyQTNGVSBSVRMUAB-UHFFFAOYSA-N
MW326.46 g/mol
LogP5.35
Rot. Bonds9

About 5-(4-phenylphenyl)sulfanylpentyl prop-2-enoate

5-(4-phenylphenyl)sulfanylpentyl prop-2-enoate (PubChem CID 118222523) has the molecular formula C20H22O2S and a molecular weight of 326.46 g/mol. Its IUPAC name is 5-(4-phenylphenyl)sulfanylpentyl prop-2-enoate.

Molecular Properties

Compound Name5-(4-phenylphenyl)sulfanylpentyl prop-2-enoate
PubChem CID118222523
Molecular FormulaC20H22O2S
Molecular Weight326.46 g/mol
Exact Mass326.13
IUPAC Name5-(4-phenylphenyl)sulfanylpentyl prop-2-enoate
SMILESC=CC(=O)OCCCCCSc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C20H22O2S/c1-2-20(21)22-15-7-4-8-16-23-19-13-11-18(12-14-19)17-9-5-3-6-10-17/h2-3,5-6,9-14H,1,4,7-8,15-16H2
InChIKeyQTNGVSBSVRMUAB-UHFFFAOYSA-N
XLogP5.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.46
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-(4-phenylphenyl)sulfanylpentyl prop-2-enoate 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

11-(4-chlorophenyl)sulfanylundecyl prop-2-enoate
CID 169195857
4-(4-phenylphenyl)butyl prop-2-enoate
CID 171768287
[4-(6-prop-2-enoyloxyhexoxy)benzoyl] 4-phenylbenzoate
CID 174791572
bis(25-prop-2-enoyloxypentacosyl) benzene-1,2-dicarboxylate
CID 101299992
bis(37-prop-2-enoyloxyheptatriacontyl) benzene-1,2-dicarboxylate
CID 101300004
7-(2-phenylpyrimidin-5-yl)oxyheptyl prop-2-enoate
CID 140977152
8-prop-2-enoyloxyoctyl prop-2-enoate
CID 12934232
4-prop-2-enoyloxybutyl prop-2-enoate;6-prop-2-enoyloxyhexyl prop-2-enoate
CID 158256375
methane;2-(4-phenylphenoxy)ethyl prop-2-enoate
CID 159356060
2-(4-phenylphenyl)phosphanylethyl prop-2-enoate
CID 54188733
3-[4-[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]phenyl]phenoxy]propyl prop-2-enoate
CID 158971258
4-[4-[4-(4-prop-2-enoyloxybutoxy)phenyl]phenoxy]butyl (E)-3-phenylprop-2-enoate
CID 102145573

Frequently Asked Questions

What is the IUPAC name of 5-(4-phenylphenyl)sulfanylpentyl prop-2-enoate?
The IUPAC name of 5-(4-phenylphenyl)sulfanylpentyl prop-2-enoate (CID 118222523) is 5-(4-phenylphenyl)sulfanylpentyl prop-2-enoate.
What is the SMILES notation for 5-(4-phenylphenyl)sulfanylpentyl prop-2-enoate?
The canonical SMILES for 5-(4-phenylphenyl)sulfanylpentyl prop-2-enoate is C=CC(=O)OCCCCCSc1ccc(-c2ccccc2)cc1.
What is the InChIKey of 5-(4-phenylphenyl)sulfanylpentyl prop-2-enoate?
The InChIKey is QTNGVSBSVRMUAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O2S/c1-2-20(21)22-15-7-4-8-16-23-19-13-11-18(12-14-19)17-9-5-3-6-10-17/h2-3,5-6,9-14H,1,4,7-8,15-16H2.
What are the key properties of 5-(4-phenylphenyl)sulfanylpentyl prop-2-enoate?
5-(4-phenylphenyl)sulfanylpentyl prop-2-enoate has a molecular weight of 326.46 g/mol, XLogP of 5.35, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-phenylphenyl)sulfanylpentyl prop-2-enoate is sourced from PubChem (CID 118222523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).