2-[bis(4-fluorophenyl)methyl]oxane;ethenethiol

C20H22F2OS — CID 167480861

IUPAC2-[bis(4-fluorophenyl)methyl]oxane;ethenethiol
SMILESC=CS.Fc1ccc(C(c2ccc(F)cc2)C2CCCCO2)cc1
InChIInChI=1S/C18H18F2O.C2H4S/c19-15-8-4-13(5-9-15)18(17-3-1-2-12-21-17)14-6-10-16(20)11-7-14;1-2-3/h4-11,17-18H,1-3,12H2;2-3H,1H2
InChIKeyVOJMBAVWDCAYMM-UHFFFAOYSA-N
MW348.46 g/mol
LogP5.73
Rot. Bonds3

About 2-[bis(4-fluorophenyl)methyl]oxane;ethenethiol

2-[bis(4-fluorophenyl)methyl]oxane;ethenethiol (PubChem CID 167480861) has the molecular formula C20H22F2OS and a molecular weight of 348.46 g/mol. Its IUPAC name is 2-[bis(4-fluorophenyl)methyl]oxane;ethenethiol.

Molecular Properties

Compound Name2-[bis(4-fluorophenyl)methyl]oxane;ethenethiol
PubChem CID167480861
Molecular FormulaC20H22F2OS
Molecular Weight348.46 g/mol
Exact Mass348.14
IUPAC Name2-[bis(4-fluorophenyl)methyl]oxane;ethenethiol
SMILESC=CS.Fc1ccc(C(c2ccc(F)cc2)C2CCCCO2)cc1
InChIInChI=1S/C18H18F2O.C2H4S/c19-15-8-4-13(5-9-15)18(17-3-1-2-12-21-17)14-6-10-16(20)11-7-14;1-2-3/h4-11,17-18H,1-3,12H2;2-3H,1H2
InChIKeyVOJMBAVWDCAYMM-UHFFFAOYSA-N
XLogP5.73
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.46
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[bis(4-fluorophenyl)methyl]oxane;ethenethiol?
The IUPAC name of 2-[bis(4-fluorophenyl)methyl]oxane;ethenethiol (CID 167480861) is 2-[bis(4-fluorophenyl)methyl]oxane;ethenethiol.
What is the SMILES notation for 2-[bis(4-fluorophenyl)methyl]oxane;ethenethiol?
The canonical SMILES for 2-[bis(4-fluorophenyl)methyl]oxane;ethenethiol is C=CS.Fc1ccc(C(c2ccc(F)cc2)C2CCCCO2)cc1.
What is the InChIKey of 2-[bis(4-fluorophenyl)methyl]oxane;ethenethiol?
The InChIKey is VOJMBAVWDCAYMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F2O.C2H4S/c19-15-8-4-13(5-9-15)18(17-3-1-2-12-21-17)14-6-10-16(20)11-7-14;1-2-3/h4-11,17-18H,1-3,12H2;2-3H,1H2.
What are the key properties of 2-[bis(4-fluorophenyl)methyl]oxane;ethenethiol?
2-[bis(4-fluorophenyl)methyl]oxane;ethenethiol has a molecular weight of 348.46 g/mol, XLogP of 5.73, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(4-fluorophenyl)methyl]oxane;ethenethiol is sourced from PubChem (CID 167480861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).