1-(4-chlorophenyl)-2-(4-fluorophenyl)-2,2-bis(methylsulfanyl)ethanol

C16H16ClFOS2 — CID 11089172

IUPAC1-(4-chlorophenyl)-2-(4-fluorophenyl)-2,2-bis(methylsulfanyl)ethanol
SMILESCSC(SC)(c1ccc(F)cc1)C(O)c1ccc(Cl)cc1
InChIInChI=1S/C16H16ClFOS2/c1-20-16(21-2,12-5-9-14(18)10-6-12)15(19)11-3-7-13(17)8-4-11/h3-10,15,19H,1-2H3
InChIKeyAHWNTJCCLHLZLS-UHFFFAOYSA-N
MW342.89 g/mol
LogP5.09
Rot. Bonds5

About 1-(4-chlorophenyl)-2-(4-fluorophenyl)-2,2-bis(methylsulfanyl)ethanol

1-(4-chlorophenyl)-2-(4-fluorophenyl)-2,2-bis(methylsulfanyl)ethanol (PubChem CID 11089172) has the molecular formula C16H16ClFOS2 and a molecular weight of 342.89 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-(4-fluorophenyl)-2,2-bis(methylsulfanyl)ethanol.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-(4-fluorophenyl)-2,2-bis(methylsulfanyl)ethanol
PubChem CID11089172
Molecular FormulaC16H16ClFOS2
Molecular Weight342.89 g/mol
Exact Mass342.03
IUPAC Name1-(4-chlorophenyl)-2-(4-fluorophenyl)-2,2-bis(methylsulfanyl)ethanol
SMILESCSC(SC)(c1ccc(F)cc1)C(O)c1ccc(Cl)cc1
InChIInChI=1S/C16H16ClFOS2/c1-20-16(21-2,12-5-9-14(18)10-6-12)15(19)11-3-7-13(17)8-4-11/h3-10,15,19H,1-2H3
InChIKeyAHWNTJCCLHLZLS-UHFFFAOYSA-N
XLogP5.09
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.89
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-(4-fluorophenyl)-2,2-bis(methylsulfanyl)ethanol?
The IUPAC name of 1-(4-chlorophenyl)-2-(4-fluorophenyl)-2,2-bis(methylsulfanyl)ethanol (CID 11089172) is 1-(4-chlorophenyl)-2-(4-fluorophenyl)-2,2-bis(methylsulfanyl)ethanol.
What is the SMILES notation for 1-(4-chlorophenyl)-2-(4-fluorophenyl)-2,2-bis(methylsulfanyl)ethanol?
The canonical SMILES for 1-(4-chlorophenyl)-2-(4-fluorophenyl)-2,2-bis(methylsulfanyl)ethanol is CSC(SC)(c1ccc(F)cc1)C(O)c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-2-(4-fluorophenyl)-2,2-bis(methylsulfanyl)ethanol?
The InChIKey is AHWNTJCCLHLZLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClFOS2/c1-20-16(21-2,12-5-9-14(18)10-6-12)15(19)11-3-7-13(17)8-4-11/h3-10,15,19H,1-2H3.
What are the key properties of 1-(4-chlorophenyl)-2-(4-fluorophenyl)-2,2-bis(methylsulfanyl)ethanol?
1-(4-chlorophenyl)-2-(4-fluorophenyl)-2,2-bis(methylsulfanyl)ethanol has a molecular weight of 342.89 g/mol, XLogP of 5.09, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2-(4-fluorophenyl)-2,2-bis(methylsulfanyl)ethanol is sourced from PubChem (CID 11089172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).