[4-(4-methylsulfanylphenyl)-2-phenylbut-1-enyl] formate

C18H18O2S — CID 123964859

IUPAC[4-(4-methylsulfanylphenyl)-2-phenylbut-1-enyl] formate
SMILESCSc1ccc(CCC(=COC=O)c2ccccc2)cc1
InChIInChI=1S/C18H18O2S/c1-21-18-11-8-15(9-12-18)7-10-17(13-20-14-19)16-5-3-2-4-6-16/h2-6,8-9,11-14H,7,10H2,1H3
InChIKeyFESAEZBJGPRXMY-UHFFFAOYSA-N
MW298.41 g/mol
LogP4.56
Rot. Bonds7

About [4-(4-methylsulfanylphenyl)-2-phenylbut-1-enyl] formate

[4-(4-methylsulfanylphenyl)-2-phenylbut-1-enyl] formate (PubChem CID 123964859) has the molecular formula C18H18O2S and a molecular weight of 298.41 g/mol. Its IUPAC name is [4-(4-methylsulfanylphenyl)-2-phenylbut-1-enyl] formate.

Molecular Properties

Compound Name[4-(4-methylsulfanylphenyl)-2-phenylbut-1-enyl] formate
PubChem CID123964859
Molecular FormulaC18H18O2S
Molecular Weight298.41 g/mol
Exact Mass298.10
IUPAC Name[4-(4-methylsulfanylphenyl)-2-phenylbut-1-enyl] formate
SMILESCSc1ccc(CCC(=COC=O)c2ccccc2)cc1
InChIInChI=1S/C18H18O2S/c1-21-18-11-8-15(9-12-18)7-10-17(13-20-14-19)16-5-3-2-4-6-16/h2-6,8-9,11-14H,7,10H2,1H3
InChIKeyFESAEZBJGPRXMY-UHFFFAOYSA-N
XLogP4.56
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

[(E)-4-(4-ethylphenyl)-2-phenylbut-1-enyl] formate
CID 88580961
[(E)-4-(4-chlorophenyl)-2-(4-fluorophenyl)but-1-enyl] formate
CID 88580908
[(E)-2,4-dinaphthalen-2-ylbut-1-enyl] formate
CID 88580923
(Z)-5-(3,4-dichlorophenyl)-3-phenylpent-2-enoic acid;5-(4-methylsulfanylphenyl)-3-phenylpent-2-enoic acid
CID 160591505
[(E)-2,4-diphenylbut-1-enoxy]methylbenzene
CID 134937265
tert-butyl (Z)-3,5-diphenylpent-2-enoate
CID 118672322
1-[4-(4-methylsulfanylbenzoyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 110802741
methyl (Z)-3,5-diphenylpent-2-enoate
CID 118455591
[(E)-4-(4-bromo-2-fluorophenyl)-2-phenylbut-1-enyl] formate;(Z)-5-(4-bromo-2-fluorophenyl)-3-phenylpent-2-enoic acid
CID 159174587
N-hydroxy-3-(4-methylsulfanylphenyl)propanamide
CID 59191041
benzoyl 4-methylsulfanylbenzoate
CID 88817046
N-benzyl-2-(4-methylsulfanylphenyl)ethanamine
CID 102197359

Frequently Asked Questions

What is the IUPAC name of [4-(4-methylsulfanylphenyl)-2-phenylbut-1-enyl] formate?
The IUPAC name of [4-(4-methylsulfanylphenyl)-2-phenylbut-1-enyl] formate (CID 123964859) is [4-(4-methylsulfanylphenyl)-2-phenylbut-1-enyl] formate.
What is the SMILES notation for [4-(4-methylsulfanylphenyl)-2-phenylbut-1-enyl] formate?
The canonical SMILES for [4-(4-methylsulfanylphenyl)-2-phenylbut-1-enyl] formate is CSc1ccc(CCC(=COC=O)c2ccccc2)cc1.
What is the InChIKey of [4-(4-methylsulfanylphenyl)-2-phenylbut-1-enyl] formate?
The InChIKey is FESAEZBJGPRXMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O2S/c1-21-18-11-8-15(9-12-18)7-10-17(13-20-14-19)16-5-3-2-4-6-16/h2-6,8-9,11-14H,7,10H2,1H3.
What are the key properties of [4-(4-methylsulfanylphenyl)-2-phenylbut-1-enyl] formate?
[4-(4-methylsulfanylphenyl)-2-phenylbut-1-enyl] formate has a molecular weight of 298.41 g/mol, XLogP of 4.56, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methylsulfanylphenyl)-2-phenylbut-1-enyl] formate is sourced from PubChem (CID 123964859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).