[4-(4-fluorophenoxy)carbothioylphenyl] acetate

C15H11FO3S — CID 57307652

IUPAC[4-(4-fluorophenoxy)carbothioylphenyl] acetate
SMILESCC(=O)Oc1ccc(C(=S)Oc2ccc(F)cc2)cc1
InChIInChI=1S/C15H11FO3S/c1-10(17)18-13-6-2-11(3-7-13)15(20)19-14-8-4-12(16)5-9-14/h2-9H,1H3
InChIKeyCJFMEVGKPNHMIG-UHFFFAOYSA-N
MW290.32 g/mol
LogP3.51
Rot. Bonds3

About [4-(4-fluorophenoxy)carbothioylphenyl] acetate

[4-(4-fluorophenoxy)carbothioylphenyl] acetate (PubChem CID 57307652) has the molecular formula C15H11FO3S and a molecular weight of 290.32 g/mol. Its IUPAC name is [4-(4-fluorophenoxy)carbothioylphenyl] acetate.

Molecular Properties

Compound Name[4-(4-fluorophenoxy)carbothioylphenyl] acetate
PubChem CID57307652
Molecular FormulaC15H11FO3S
Molecular Weight290.32 g/mol
Exact Mass290.04
IUPAC Name[4-(4-fluorophenoxy)carbothioylphenyl] acetate
SMILESCC(=O)Oc1ccc(C(=S)Oc2ccc(F)cc2)cc1
InChIInChI=1S/C15H11FO3S/c1-10(17)18-13-6-2-11(3-7-13)15(20)19-14-8-4-12(16)5-9-14/h2-9H,1H3
InChIKeyCJFMEVGKPNHMIG-UHFFFAOYSA-N
XLogP3.51
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-fluorophenyl) 3-(4-acetyloxyphenyl)benzoate
CID 2339044
(4-carbonochloridoylphenyl) acetate
CID 2756254
(4-fluorophenyl) 4-benzoyloxybenzoate
CID 20782791
bis(4-fluorophenyl) (E)-but-2-enedioate
CID 175341971
[4-[4-(4-acetyloxyphenyl)hexa-2,4-dien-3-yl]phenyl] acetate
CID 6767
[4-(4-acetylphenoxy)phenyl] acetate
CID 86194882
[4-[(2Z,4E)-4-(4-acetyloxyphenyl)hexa-2,4-dien-3-yl]phenyl] acetate
CID 24884313
(4-acetylphenyl) 3-(4-fluorophenyl)prop-2-enoate
CID 917641
[4-(4-fluorobenzoyl)phenyl] 4-methylbenzoate
CID 2713488
[4-(dimethylcarbamoyl)phenyl] acetate
CID 3357388
phenyl acetate;hydroiodide
CID 172788123
(4-fluorophenyl) 2-(3-acetyloxyphenyl)acetate
CID 129162561

Frequently Asked Questions

What is the IUPAC name of [4-(4-fluorophenoxy)carbothioylphenyl] acetate?
The IUPAC name of [4-(4-fluorophenoxy)carbothioylphenyl] acetate (CID 57307652) is [4-(4-fluorophenoxy)carbothioylphenyl] acetate.
What is the SMILES notation for [4-(4-fluorophenoxy)carbothioylphenyl] acetate?
The canonical SMILES for [4-(4-fluorophenoxy)carbothioylphenyl] acetate is CC(=O)Oc1ccc(C(=S)Oc2ccc(F)cc2)cc1.
What is the InChIKey of [4-(4-fluorophenoxy)carbothioylphenyl] acetate?
The InChIKey is CJFMEVGKPNHMIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11FO3S/c1-10(17)18-13-6-2-11(3-7-13)15(20)19-14-8-4-12(16)5-9-14/h2-9H,1H3.
What are the key properties of [4-(4-fluorophenoxy)carbothioylphenyl] acetate?
[4-(4-fluorophenoxy)carbothioylphenyl] acetate has a molecular weight of 290.32 g/mol, XLogP of 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-fluorophenoxy)carbothioylphenyl] acetate is sourced from PubChem (CID 57307652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).