2-(4-methylsulfonylphenyl)-3-(2-phenylethyl)-1,3-thiazinan-4-one

C19H21NO3S2 — CID 54584102

IUPAC2-(4-methylsulfonylphenyl)-3-(2-phenylethyl)-1,3-thiazinan-4-one
SMILESCS(=O)(=O)c1ccc(C2SCCC(=O)N2CCc2ccccc2)cc1
InChIInChI=1S/C19H21NO3S2/c1-25(22,23)17-9-7-16(8-10-17)19-20(18(21)12-14-24-19)13-11-15-5-3-2-4-6-15/h2-10,19H,11-14H2,1H3
InChIKeyWNYAMJLZANBXDA-UHFFFAOYSA-N
MW375.52 g/mol
LogP3.30
Rot. Bonds5

About 2-(4-methylsulfonylphenyl)-3-(2-phenylethyl)-1,3-thiazinan-4-one

2-(4-methylsulfonylphenyl)-3-(2-phenylethyl)-1,3-thiazinan-4-one (PubChem CID 54584102) has the molecular formula C19H21NO3S2 and a molecular weight of 375.52 g/mol. Its IUPAC name is 2-(4-methylsulfonylphenyl)-3-(2-phenylethyl)-1,3-thiazinan-4-one.

Molecular Properties

Compound Name2-(4-methylsulfonylphenyl)-3-(2-phenylethyl)-1,3-thiazinan-4-one
PubChem CID54584102
Molecular FormulaC19H21NO3S2
Molecular Weight375.52 g/mol
Exact Mass375.10
IUPAC Name2-(4-methylsulfonylphenyl)-3-(2-phenylethyl)-1,3-thiazinan-4-one
SMILESCS(=O)(=O)c1ccc(C2SCCC(=O)N2CCc2ccccc2)cc1
InChIInChI=1S/C19H21NO3S2/c1-25(22,23)17-9-7-16(8-10-17)19-20(18(21)12-14-24-19)13-11-15-5-3-2-4-6-15/h2-10,19H,11-14H2,1H3
InChIKeyWNYAMJLZANBXDA-UHFFFAOYSA-N
XLogP3.30
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.52
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylsulfonylphenyl)-3-(2-phenylethyl)-1,3-thiazinan-4-one?
The IUPAC name of 2-(4-methylsulfonylphenyl)-3-(2-phenylethyl)-1,3-thiazinan-4-one (CID 54584102) is 2-(4-methylsulfonylphenyl)-3-(2-phenylethyl)-1,3-thiazinan-4-one.
What is the SMILES notation for 2-(4-methylsulfonylphenyl)-3-(2-phenylethyl)-1,3-thiazinan-4-one?
The canonical SMILES for 2-(4-methylsulfonylphenyl)-3-(2-phenylethyl)-1,3-thiazinan-4-one is CS(=O)(=O)c1ccc(C2SCCC(=O)N2CCc2ccccc2)cc1.
What is the InChIKey of 2-(4-methylsulfonylphenyl)-3-(2-phenylethyl)-1,3-thiazinan-4-one?
The InChIKey is WNYAMJLZANBXDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO3S2/c1-25(22,23)17-9-7-16(8-10-17)19-20(18(21)12-14-24-19)13-11-15-5-3-2-4-6-15/h2-10,19H,11-14H2,1H3.
What are the key properties of 2-(4-methylsulfonylphenyl)-3-(2-phenylethyl)-1,3-thiazinan-4-one?
2-(4-methylsulfonylphenyl)-3-(2-phenylethyl)-1,3-thiazinan-4-one has a molecular weight of 375.52 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylsulfonylphenyl)-3-(2-phenylethyl)-1,3-thiazinan-4-one is sourced from PubChem (CID 54584102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).