O-[bis(4-fluorophenyl)methyl] ethanethioate

C15H12F2OS — CID 175992582

IUPACO-[bis(4-fluorophenyl)methyl] ethanethioate
SMILESCC(=S)OC(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C15H12F2OS/c1-10(19)18-15(11-2-6-13(16)7-3-11)12-4-8-14(17)9-5-12/h2-9,15H,1H3
InChIKeyJEMZKVAINJNMSP-UHFFFAOYSA-N
MW278.32 g/mol
LogP4.42
Rot. Bonds3

About O-[bis(4-fluorophenyl)methyl] ethanethioate

O-[bis(4-fluorophenyl)methyl] ethanethioate (PubChem CID 175992582) has the molecular formula C15H12F2OS and a molecular weight of 278.32 g/mol. Its IUPAC name is O-[bis(4-fluorophenyl)methyl] ethanethioate.

Molecular Properties

Compound NameO-[bis(4-fluorophenyl)methyl] ethanethioate
PubChem CID175992582
Molecular FormulaC15H12F2OS
Molecular Weight278.32 g/mol
Exact Mass278.06
IUPAC NameO-[bis(4-fluorophenyl)methyl] ethanethioate
SMILESCC(=S)OC(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C15H12F2OS/c1-10(19)18-15(11-2-6-13(16)7-3-11)12-4-8-14(17)9-5-12/h2-9,15H,1H3
InChIKeyJEMZKVAINJNMSP-UHFFFAOYSA-N
XLogP4.42
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.32
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(4-fluorophenyl)-(4-methoxyphenyl)methyl] 2-methylprop-2-enoate
CID 89393354
1-(4-fluorophenyl)ethyl acetate
CID 11286838
[(1S)-1-(4-fluorophenyl)ethyl] acetate
CID 11194691
[(4-fluorophenyl)-(2,3,3-trimethylcyclopropen-1-yl)methyl] acetate
CID 53381416
O-[bis(4-fluorophenyl)methyl]hydroxylamine;hydrochloride
CID 22989786
N-[2-[bis(4-fluorophenyl)methoxy]ethyl]acetamide
CID 21411013
(2R)-2-amino-2-(4-fluorophenyl)ethanethioamide
CID 95241231
[(1R)-1-(4-fluorophenyl)prop-2-ynyl] acetate
CID 101256864
propan-2-yl 3-bromo-3-(4-fluorophenyl)-2-oxopropanoate
CID 133056790
[1-(4-fluorophenyl)-3-methylbut-2-enyl] 2-methylprop-2-enoate
CID 167189018
lithium;[(4-fluorophenyl)-pyridin-2-ylmethyl] acetate;hydroxide
CID 174704336
bis(4-fluorophenyl)methyl trifluoromethanesulfonate
CID 146467020

Frequently Asked Questions

What is the IUPAC name of O-[bis(4-fluorophenyl)methyl] ethanethioate?
The IUPAC name of O-[bis(4-fluorophenyl)methyl] ethanethioate (CID 175992582) is O-[bis(4-fluorophenyl)methyl] ethanethioate.
What is the SMILES notation for O-[bis(4-fluorophenyl)methyl] ethanethioate?
The canonical SMILES for O-[bis(4-fluorophenyl)methyl] ethanethioate is CC(=S)OC(c1ccc(F)cc1)c1ccc(F)cc1.
What is the InChIKey of O-[bis(4-fluorophenyl)methyl] ethanethioate?
The InChIKey is JEMZKVAINJNMSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F2OS/c1-10(19)18-15(11-2-6-13(16)7-3-11)12-4-8-14(17)9-5-12/h2-9,15H,1H3.
What are the key properties of O-[bis(4-fluorophenyl)methyl] ethanethioate?
O-[bis(4-fluorophenyl)methyl] ethanethioate has a molecular weight of 278.32 g/mol, XLogP of 4.42, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for O-[bis(4-fluorophenyl)methyl] ethanethioate is sourced from PubChem (CID 175992582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).