[4-(1,1-difluoro-1-phenylsulfanylbut-3-en-2-yl)phenyl] acetate

C18H16F2O2S — CID 134948575

IUPAC[4-(1,1-difluoro-1-phenylsulfanylbut-3-en-2-yl)phenyl] acetate
SMILESC=CC(c1ccc(OC(C)=O)cc1)C(F)(F)Sc1ccccc1
InChIInChI=1S/C18H16F2O2S/c1-3-17(14-9-11-15(12-10-14)22-13(2)21)18(19,20)23-16-7-5-4-6-8-16/h3-12,17H,1H2,2H3
InChIKeyLEWCUJFCUGHWDZ-UHFFFAOYSA-N
MW334.39 g/mol
LogP5.27
Rot. Bonds6

About [4-(1,1-difluoro-1-phenylsulfanylbut-3-en-2-yl)phenyl] acetate

[4-(1,1-difluoro-1-phenylsulfanylbut-3-en-2-yl)phenyl] acetate (PubChem CID 134948575) has the molecular formula C18H16F2O2S and a molecular weight of 334.39 g/mol. Its IUPAC name is [4-(1,1-difluoro-1-phenylsulfanylbut-3-en-2-yl)phenyl] acetate.

Molecular Properties

Compound Name[4-(1,1-difluoro-1-phenylsulfanylbut-3-en-2-yl)phenyl] acetate
PubChem CID134948575
Molecular FormulaC18H16F2O2S
Molecular Weight334.39 g/mol
Exact Mass334.08
IUPAC Name[4-(1,1-difluoro-1-phenylsulfanylbut-3-en-2-yl)phenyl] acetate
SMILESC=CC(c1ccc(OC(C)=O)cc1)C(F)(F)Sc1ccccc1
InChIInChI=1S/C18H16F2O2S/c1-3-17(14-9-11-15(12-10-14)22-13(2)21)18(19,20)23-16-7-5-4-6-8-16/h3-12,17H,1H2,2H3
InChIKeyLEWCUJFCUGHWDZ-UHFFFAOYSA-N
XLogP5.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.39
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4,4'-(1,2-Diethylethylene)diphenyl dipropionate
CID 107342
4-(4-(5-oxothiophen-2(5H)-ylidene)hexan-3-yl)phenyl acetate
CID 5994480
4-Acetoxy-2',4'-difluorobiphenyl
CID 100954
1,1,1-Trifluoro-3-[4-(4-phenylphenoxy)butylsulfanyl]propan-2-one
CID 44343095
2,2,2-Trifluoroacetic acid p-phenylphenyl ester
CID 12030197
[4-[4-(Trifluoromethyl)phenyl]phenyl] acetate
CID 14468004
((1,2-Diethylethylene)bis(p-phenylene))diacetate
CID 585404
Isobutyric acid, 4-biphenyl ester
CID 300780
Acetic acid 2-benzylsulfanyl-phenyl ester
CID 9834940
Acetic acid 2-phenethylsulfanyl-phenyl ester
CID 9900153
Acetic acid 2-(3-phenyl-propylsulfanyl)-phenyl ester
CID 10636972
3-[4-[[2-(Trifluoromethylsulfanyl)phenyl]methoxy]phenyl]butanoic acid
CID 137647721

Frequently Asked Questions

What is the IUPAC name of [4-(1,1-difluoro-1-phenylsulfanylbut-3-en-2-yl)phenyl] acetate?
The IUPAC name of [4-(1,1-difluoro-1-phenylsulfanylbut-3-en-2-yl)phenyl] acetate (CID 134948575) is [4-(1,1-difluoro-1-phenylsulfanylbut-3-en-2-yl)phenyl] acetate.
What is the SMILES notation for [4-(1,1-difluoro-1-phenylsulfanylbut-3-en-2-yl)phenyl] acetate?
The canonical SMILES for [4-(1,1-difluoro-1-phenylsulfanylbut-3-en-2-yl)phenyl] acetate is C=CC(c1ccc(OC(C)=O)cc1)C(F)(F)Sc1ccccc1.
What is the InChIKey of [4-(1,1-difluoro-1-phenylsulfanylbut-3-en-2-yl)phenyl] acetate?
The InChIKey is LEWCUJFCUGHWDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F2O2S/c1-3-17(14-9-11-15(12-10-14)22-13(2)21)18(19,20)23-16-7-5-4-6-8-16/h3-12,17H,1H2,2H3.
What are the key properties of [4-(1,1-difluoro-1-phenylsulfanylbut-3-en-2-yl)phenyl] acetate?
[4-(1,1-difluoro-1-phenylsulfanylbut-3-en-2-yl)phenyl] acetate has a molecular weight of 334.39 g/mol, XLogP of 5.27, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,1-difluoro-1-phenylsulfanylbut-3-en-2-yl)phenyl] acetate is sourced from PubChem (CID 134948575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).