2-[1-[4-(2-fluorophenyl)phenyl]ethylsulfinyl]-1-(1-oxo-1,4-thiazinan-4-yl)ethanone

C20H22FNO3S2 — CID 21496265

IUPAC2-[1-[4-(2-fluorophenyl)phenyl]ethylsulfinyl]-1-(1-oxo-1,4-thiazinan-4-yl)ethanone
SMILESCC(c1ccc(-c2ccccc2F)cc1)S(=O)CC(=O)N1CCS(=O)CC1
InChIInChI=1S/C20H22FNO3S2/c1-15(27(25)14-20(23)22-10-12-26(24)13-11-22)16-6-8-17(9-7-16)18-4-2-3-5-19(18)21/h2-9,15H,10-14H2,1H3
InChIKeyKMHSRYMMWXUXAB-UHFFFAOYSA-N
MW407.53 g/mol
LogP2.89
Rot. Bonds5

About 2-[1-[4-(2-fluorophenyl)phenyl]ethylsulfinyl]-1-(1-oxo-1,4-thiazinan-4-yl)ethanone

2-[1-[4-(2-fluorophenyl)phenyl]ethylsulfinyl]-1-(1-oxo-1,4-thiazinan-4-yl)ethanone (PubChem CID 21496265) has the molecular formula C20H22FNO3S2 and a molecular weight of 407.53 g/mol. Its IUPAC name is 2-[1-[4-(2-fluorophenyl)phenyl]ethylsulfinyl]-1-(1-oxo-1,4-thiazinan-4-yl)ethanone.

Molecular Properties

Compound Name2-[1-[4-(2-fluorophenyl)phenyl]ethylsulfinyl]-1-(1-oxo-1,4-thiazinan-4-yl)ethanone
PubChem CID21496265
Molecular FormulaC20H22FNO3S2
Molecular Weight407.53 g/mol
Exact Mass407.10
IUPAC Name2-[1-[4-(2-fluorophenyl)phenyl]ethylsulfinyl]-1-(1-oxo-1,4-thiazinan-4-yl)ethanone
SMILESCC(c1ccc(-c2ccccc2F)cc1)S(=O)CC(=O)N1CCS(=O)CC1
InChIInChI=1S/C20H22FNO3S2/c1-15(27(25)14-20(23)22-10-12-26(24)13-11-22)16-6-8-17(9-7-16)18-4-2-3-5-19(18)21/h2-9,15H,10-14H2,1H3
InChIKeyKMHSRYMMWXUXAB-UHFFFAOYSA-N
XLogP2.89
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.53
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(2-fluorophenyl)phenyl]ethylsulfinyl]-1-(1-oxo-1,4-thiazinan-4-yl)ethanone?
The IUPAC name of 2-[1-[4-(2-fluorophenyl)phenyl]ethylsulfinyl]-1-(1-oxo-1,4-thiazinan-4-yl)ethanone (CID 21496265) is 2-[1-[4-(2-fluorophenyl)phenyl]ethylsulfinyl]-1-(1-oxo-1,4-thiazinan-4-yl)ethanone.
What is the SMILES notation for 2-[1-[4-(2-fluorophenyl)phenyl]ethylsulfinyl]-1-(1-oxo-1,4-thiazinan-4-yl)ethanone?
The canonical SMILES for 2-[1-[4-(2-fluorophenyl)phenyl]ethylsulfinyl]-1-(1-oxo-1,4-thiazinan-4-yl)ethanone is CC(c1ccc(-c2ccccc2F)cc1)S(=O)CC(=O)N1CCS(=O)CC1.
What is the InChIKey of 2-[1-[4-(2-fluorophenyl)phenyl]ethylsulfinyl]-1-(1-oxo-1,4-thiazinan-4-yl)ethanone?
The InChIKey is KMHSRYMMWXUXAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FNO3S2/c1-15(27(25)14-20(23)22-10-12-26(24)13-11-22)16-6-8-17(9-7-16)18-4-2-3-5-19(18)21/h2-9,15H,10-14H2,1H3.
What are the key properties of 2-[1-[4-(2-fluorophenyl)phenyl]ethylsulfinyl]-1-(1-oxo-1,4-thiazinan-4-yl)ethanone?
2-[1-[4-(2-fluorophenyl)phenyl]ethylsulfinyl]-1-(1-oxo-1,4-thiazinan-4-yl)ethanone has a molecular weight of 407.53 g/mol, XLogP of 2.89, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(2-fluorophenyl)phenyl]ethylsulfinyl]-1-(1-oxo-1,4-thiazinan-4-yl)ethanone is sourced from PubChem (CID 21496265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).