3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-phenylcyclohex-2-en-1-one

C19H16ClFOS — CID 588828

IUPAC3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-phenylcyclohex-2-en-1-one
SMILESO=C1C=C(SCc2c(F)cccc2Cl)CC(c2ccccc2)C1
InChIInChI=1S/C19H16ClFOS/c20-18-7-4-8-19(21)17(18)12-23-16-10-14(9-15(22)11-16)13-5-2-1-3-6-13/h1-8,11,14H,9-10,12H2
InChIKeyOAEOHIOZXWXIPO-UHFFFAOYSA-N
MW346.85 g/mol
LogP5.74
Rot. Bonds4

About 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-phenylcyclohex-2-en-1-one

3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-phenylcyclohex-2-en-1-one (PubChem CID 588828) has the molecular formula C19H16ClFOS and a molecular weight of 346.85 g/mol. Its IUPAC name is 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-phenylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-phenylcyclohex-2-en-1-one
PubChem CID588828
Molecular FormulaC19H16ClFOS
Molecular Weight346.85 g/mol
Exact Mass346.06
IUPAC Name3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-phenylcyclohex-2-en-1-one
SMILESO=C1C=C(SCc2c(F)cccc2Cl)CC(c2ccccc2)C1
InChIInChI=1S/C19H16ClFOS/c20-18-7-4-8-19(21)17(18)12-23-16-10-14(9-15(22)11-16)13-5-2-1-3-6-13/h1-8,11,14H,9-10,12H2
InChIKeyOAEOHIOZXWXIPO-UHFFFAOYSA-N
XLogP5.74
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.85
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-phenylcyclohex-2-en-1-one?
The IUPAC name of 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-phenylcyclohex-2-en-1-one (CID 588828) is 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-phenylcyclohex-2-en-1-one.
What is the SMILES notation for 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-phenylcyclohex-2-en-1-one?
The canonical SMILES for 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-phenylcyclohex-2-en-1-one is O=C1C=C(SCc2c(F)cccc2Cl)CC(c2ccccc2)C1.
What is the InChIKey of 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-phenylcyclohex-2-en-1-one?
The InChIKey is OAEOHIOZXWXIPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClFOS/c20-18-7-4-8-19(21)17(18)12-23-16-10-14(9-15(22)11-16)13-5-2-1-3-6-13/h1-8,11,14H,9-10,12H2.
What are the key properties of 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-phenylcyclohex-2-en-1-one?
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-phenylcyclohex-2-en-1-one has a molecular weight of 346.85 g/mol, XLogP of 5.74, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-phenylcyclohex-2-en-1-one is sourced from PubChem (CID 588828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).