3-(4-fluorophenyl)-1-[(1S,3R)-1-oxo-3-phenyl-1,4-thiazinan-4-yl]propan-1-one

C19H20FNO2S — CID 97214750

IUPAC3-(4-fluorophenyl)-1-[(1S,3R)-1-oxo-3-phenyl-1,4-thiazinan-4-yl]propan-1-one
SMILESO=C(CCc1ccc(F)cc1)N1CC[S@](=O)C[C@H]1c1ccccc1
InChIInChI=1S/C19H20FNO2S/c20-17-9-6-15(7-10-17)8-11-19(22)21-12-13-24(23)14-18(21)16-4-2-1-3-5-16/h1-7,9-10,18H,8,11-14H2/t18-,24-/m0/s1
InChIKeyKSOWOTLBASCHRI-UUOWRZLLSA-N
MW345.44 g/mol
LogP3.09
Rot. Bonds4

About 3-(4-fluorophenyl)-1-[(1S,3R)-1-oxo-3-phenyl-1,4-thiazinan-4-yl]propan-1-one

3-(4-fluorophenyl)-1-[(1S,3R)-1-oxo-3-phenyl-1,4-thiazinan-4-yl]propan-1-one (PubChem CID 97214750) has the molecular formula C19H20FNO2S and a molecular weight of 345.44 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-1-[(1S,3R)-1-oxo-3-phenyl-1,4-thiazinan-4-yl]propan-1-one.

Molecular Properties

Compound Name3-(4-fluorophenyl)-1-[(1S,3R)-1-oxo-3-phenyl-1,4-thiazinan-4-yl]propan-1-one
PubChem CID97214750
Molecular FormulaC19H20FNO2S
Molecular Weight345.44 g/mol
Exact Mass345.12
IUPAC Name3-(4-fluorophenyl)-1-[(1S,3R)-1-oxo-3-phenyl-1,4-thiazinan-4-yl]propan-1-one
SMILESO=C(CCc1ccc(F)cc1)N1CC[S@](=O)C[C@H]1c1ccccc1
InChIInChI=1S/C19H20FNO2S/c20-17-9-6-15(7-10-17)8-11-19(22)21-12-13-24(23)14-18(21)16-4-2-1-3-5-16/h1-7,9-10,18H,8,11-14H2/t18-,24-/m0/s1
InChIKeyKSOWOTLBASCHRI-UUOWRZLLSA-N
XLogP3.09
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-1-[(1S,3R)-1-oxo-3-phenyl-1,4-thiazinan-4-yl]propan-1-one?
The IUPAC name of 3-(4-fluorophenyl)-1-[(1S,3R)-1-oxo-3-phenyl-1,4-thiazinan-4-yl]propan-1-one (CID 97214750) is 3-(4-fluorophenyl)-1-[(1S,3R)-1-oxo-3-phenyl-1,4-thiazinan-4-yl]propan-1-one.
What is the SMILES notation for 3-(4-fluorophenyl)-1-[(1S,3R)-1-oxo-3-phenyl-1,4-thiazinan-4-yl]propan-1-one?
The canonical SMILES for 3-(4-fluorophenyl)-1-[(1S,3R)-1-oxo-3-phenyl-1,4-thiazinan-4-yl]propan-1-one is O=C(CCc1ccc(F)cc1)N1CC[S@](=O)C[C@H]1c1ccccc1.
What is the InChIKey of 3-(4-fluorophenyl)-1-[(1S,3R)-1-oxo-3-phenyl-1,4-thiazinan-4-yl]propan-1-one?
The InChIKey is KSOWOTLBASCHRI-UUOWRZLLSA-N. The full InChI is InChI=1S/C19H20FNO2S/c20-17-9-6-15(7-10-17)8-11-19(22)21-12-13-24(23)14-18(21)16-4-2-1-3-5-16/h1-7,9-10,18H,8,11-14H2/t18-,24-/m0/s1.
What are the key properties of 3-(4-fluorophenyl)-1-[(1S,3R)-1-oxo-3-phenyl-1,4-thiazinan-4-yl]propan-1-one?
3-(4-fluorophenyl)-1-[(1S,3R)-1-oxo-3-phenyl-1,4-thiazinan-4-yl]propan-1-one has a molecular weight of 345.44 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-1-[(1S,3R)-1-oxo-3-phenyl-1,4-thiazinan-4-yl]propan-1-one is sourced from PubChem (CID 97214750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).