[2-(4-but-3-enylphenyl)phenyl] 3-sulfanylpropanoate

C19H20O2S — CID 147431317

IUPAC[2-(4-but-3-enylphenyl)phenyl] 3-sulfanylpropanoate
SMILESC=CCCc1ccc(-c2ccccc2OC(=O)CCS)cc1
InChIInChI=1S/C19H20O2S/c1-2-3-6-15-9-11-16(12-10-15)17-7-4-5-8-18(17)21-19(20)13-14-22/h2,4-5,7-12,22H,1,3,6,13-14H2
InChIKeyDUJVYEVFEUHENC-UHFFFAOYSA-N
MW312.43 g/mol
LogP4.70
Rot. Bonds7

About [2-(4-but-3-enylphenyl)phenyl] 3-sulfanylpropanoate

[2-(4-but-3-enylphenyl)phenyl] 3-sulfanylpropanoate (PubChem CID 147431317) has the molecular formula C19H20O2S and a molecular weight of 312.43 g/mol. Its IUPAC name is [2-(4-but-3-enylphenyl)phenyl] 3-sulfanylpropanoate.

Molecular Properties

Compound Name[2-(4-but-3-enylphenyl)phenyl] 3-sulfanylpropanoate
PubChem CID147431317
Molecular FormulaC19H20O2S
Molecular Weight312.43 g/mol
Exact Mass312.12
IUPAC Name[2-(4-but-3-enylphenyl)phenyl] 3-sulfanylpropanoate
SMILESC=CCCc1ccc(-c2ccccc2OC(=O)CCS)cc1
InChIInChI=1S/C19H20O2S/c1-2-3-6-15-9-11-16(12-10-15)17-7-4-5-8-18(17)21-19(20)13-14-22/h2,4-5,7-12,22H,1,3,6,13-14H2
InChIKeyDUJVYEVFEUHENC-UHFFFAOYSA-N
XLogP4.70
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.43
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

diazulen-1-yl butanedioate
CID 91384946
(4-phenylphenyl) 4-but-3-enylbenzoate
CID 19972225
(2-fluorophenyl) 3-sulfanylpropanoate
CID 86052202
(2-chlorophenyl) pent-4-enoate
CID 66826844
bis[2-[4-(2-methylpropyl)phenyl]phenyl] carbonate
CID 66629489
1-but-3-enyl-4-(4-fluorophenyl)benzene
CID 59812328
(2-formylphenyl) hept-6-enoate
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4-(4-but-3-enylphenyl)butan-2-one
CID 102388020
iodo 4-but-3-enylbenzoate
CID 163491431
but-3-enylbenzene;silver
CID 174999453
methyl 3-[4-(4-phenylphenyl)phenyl]propanoate
CID 69206363
1-but-3-enoxy-2-phenylbenzene
CID 154014031

Frequently Asked Questions

What is the IUPAC name of [2-(4-but-3-enylphenyl)phenyl] 3-sulfanylpropanoate?
The IUPAC name of [2-(4-but-3-enylphenyl)phenyl] 3-sulfanylpropanoate (CID 147431317) is [2-(4-but-3-enylphenyl)phenyl] 3-sulfanylpropanoate.
What is the SMILES notation for [2-(4-but-3-enylphenyl)phenyl] 3-sulfanylpropanoate?
The canonical SMILES for [2-(4-but-3-enylphenyl)phenyl] 3-sulfanylpropanoate is C=CCCc1ccc(-c2ccccc2OC(=O)CCS)cc1.
What is the InChIKey of [2-(4-but-3-enylphenyl)phenyl] 3-sulfanylpropanoate?
The InChIKey is DUJVYEVFEUHENC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O2S/c1-2-3-6-15-9-11-16(12-10-15)17-7-4-5-8-18(17)21-19(20)13-14-22/h2,4-5,7-12,22H,1,3,6,13-14H2.
What are the key properties of [2-(4-but-3-enylphenyl)phenyl] 3-sulfanylpropanoate?
[2-(4-but-3-enylphenyl)phenyl] 3-sulfanylpropanoate has a molecular weight of 312.43 g/mol, XLogP of 4.70, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-but-3-enylphenyl)phenyl] 3-sulfanylpropanoate is sourced from PubChem (CID 147431317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).