2-[(4-fluorophenyl)methylsulfanyl]-1-morpholin-4-ylethanone

C13H16FNO2S — CID 5045199

IUPAC2-[(4-fluorophenyl)methylsulfanyl]-1-morpholin-4-ylethanone
SMILESO=C(CSCc1ccc(F)cc1)N1CCOCC1
InChIInChI=1S/C13H16FNO2S/c14-12-3-1-11(2-4-12)9-18-10-13(16)15-5-7-17-8-6-15/h1-4H,5-10H2
InChIKeyVHLBJPMXHJVUMB-UHFFFAOYSA-N
MW269.34 g/mol
LogP1.92
Rot. Bonds4

About 2-[(4-fluorophenyl)methylsulfanyl]-1-morpholin-4-ylethanone

2-[(4-fluorophenyl)methylsulfanyl]-1-morpholin-4-ylethanone (PubChem CID 5045199) has the molecular formula C13H16FNO2S and a molecular weight of 269.34 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methylsulfanyl]-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methylsulfanyl]-1-morpholin-4-ylethanone
PubChem CID5045199
Molecular FormulaC13H16FNO2S
Molecular Weight269.34 g/mol
Exact Mass269.09
IUPAC Name2-[(4-fluorophenyl)methylsulfanyl]-1-morpholin-4-ylethanone
SMILESO=C(CSCc1ccc(F)cc1)N1CCOCC1
InChIInChI=1S/C13H16FNO2S/c14-12-3-1-11(2-4-12)9-18-10-13(16)15-5-7-17-8-6-15/h1-4H,5-10H2
InChIKeyVHLBJPMXHJVUMB-UHFFFAOYSA-N
XLogP1.92
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methylsulfanyl]-1-morpholin-4-ylethanone?
The IUPAC name of 2-[(4-fluorophenyl)methylsulfanyl]-1-morpholin-4-ylethanone (CID 5045199) is 2-[(4-fluorophenyl)methylsulfanyl]-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[(4-fluorophenyl)methylsulfanyl]-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[(4-fluorophenyl)methylsulfanyl]-1-morpholin-4-ylethanone is O=C(CSCc1ccc(F)cc1)N1CCOCC1.
What is the InChIKey of 2-[(4-fluorophenyl)methylsulfanyl]-1-morpholin-4-ylethanone?
The InChIKey is VHLBJPMXHJVUMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO2S/c14-12-3-1-11(2-4-12)9-18-10-13(16)15-5-7-17-8-6-15/h1-4H,5-10H2.
What are the key properties of 2-[(4-fluorophenyl)methylsulfanyl]-1-morpholin-4-ylethanone?
2-[(4-fluorophenyl)methylsulfanyl]-1-morpholin-4-ylethanone has a molecular weight of 269.34 g/mol, XLogP of 1.92, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methylsulfanyl]-1-morpholin-4-ylethanone is sourced from PubChem (CID 5045199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).