O-ethyl 2,2-difluoro-2-phenylethanethioate

C10H10F2OS — CID 141044891

IUPACO-ethyl 2,2-difluoro-2-phenylethanethioate
SMILESCCOC(=S)C(F)(F)c1ccccc1
InChIInChI=1S/C10H10F2OS/c1-2-13-9(14)10(11,12)8-6-4-3-5-7-8/h3-7H,2H2,1H3
InChIKeyWUMUTSJDSROQIS-UHFFFAOYSA-N
MW216.25 g/mol
LogP3.14
Rot. Bonds3

About O-ethyl 2,2-difluoro-2-phenylethanethioate

O-ethyl 2,2-difluoro-2-phenylethanethioate (PubChem CID 141044891) has the molecular formula C10H10F2OS and a molecular weight of 216.25 g/mol. Its IUPAC name is O-ethyl 2,2-difluoro-2-phenylethanethioate.

Molecular Properties

Compound NameO-ethyl 2,2-difluoro-2-phenylethanethioate
PubChem CID141044891
Molecular FormulaC10H10F2OS
Molecular Weight216.25 g/mol
Exact Mass216.04
IUPAC NameO-ethyl 2,2-difluoro-2-phenylethanethioate
SMILESCCOC(=S)C(F)(F)c1ccccc1
InChIInChI=1S/C10H10F2OS/c1-2-13-9(14)10(11,12)8-6-4-3-5-7-8/h3-7H,2H2,1H3
InChIKeyWUMUTSJDSROQIS-UHFFFAOYSA-N
XLogP3.14
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.25
LogP ≤ 53.14
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

Methyl phenethyl ether
CID 19089
Isoamyl phenethyl ether
CID 91978
Benzene, (2-ethoxyethyl)-
CID 74556
Butyl phenethyl ether
CID 79240
Benzene, [2-(1-methylethoxy)ethyl]-
CID 106442
(3-Ethoxypropyl)benzene
CID 79929
2-Phenylethyl trifluoroacetate
CID 568853
Benzene, (2-(1,1-dimethylethoxy)ethyl)-
CID 76884
2,2-Difluoro-2-phenylethanol
CID 9793891
Benzyl thioacetate
CID 15361230
Benzene, (3-propoxypropyl)-
CID 84329
2-(Difluoromethoxy)ethylbenzene
CID 68508698

Frequently Asked Questions

What is the IUPAC name of O-ethyl 2,2-difluoro-2-phenylethanethioate?
The IUPAC name of O-ethyl 2,2-difluoro-2-phenylethanethioate (CID 141044891) is O-ethyl 2,2-difluoro-2-phenylethanethioate.
What is the SMILES notation for O-ethyl 2,2-difluoro-2-phenylethanethioate?
The canonical SMILES for O-ethyl 2,2-difluoro-2-phenylethanethioate is CCOC(=S)C(F)(F)c1ccccc1.
What is the InChIKey of O-ethyl 2,2-difluoro-2-phenylethanethioate?
The InChIKey is WUMUTSJDSROQIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F2OS/c1-2-13-9(14)10(11,12)8-6-4-3-5-7-8/h3-7H,2H2,1H3.
What are the key properties of O-ethyl 2,2-difluoro-2-phenylethanethioate?
O-ethyl 2,2-difluoro-2-phenylethanethioate has a molecular weight of 216.25 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl 2,2-difluoro-2-phenylethanethioate is sourced from PubChem (CID 141044891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).