3-butyl-2-(3-ethoxy-4-methoxyphenyl)-1,3-thiazinan-4-one

C17H25NO3S — CID 3727519

IUPAC3-butyl-2-(3-ethoxy-4-methoxyphenyl)-1,3-thiazinan-4-one
SMILESCCCCN1C(=O)CCSC1c1ccc(OC)c(OCC)c1
InChIInChI=1S/C17H25NO3S/c1-4-6-10-18-16(19)9-11-22-17(18)13-7-8-14(20-3)15(12-13)21-5-2/h7-8,12,17H,4-6,9-11H2,1-3H3
InChIKeyRPRLETSOUPZJJU-UHFFFAOYSA-N
MW323.46 g/mol
LogP3.86
Rot. Bonds7

About 3-butyl-2-(3-ethoxy-4-methoxyphenyl)-1,3-thiazinan-4-one

3-butyl-2-(3-ethoxy-4-methoxyphenyl)-1,3-thiazinan-4-one (PubChem CID 3727519) has the molecular formula C17H25NO3S and a molecular weight of 323.46 g/mol. Its IUPAC name is 3-butyl-2-(3-ethoxy-4-methoxyphenyl)-1,3-thiazinan-4-one.

Molecular Properties

Compound Name3-butyl-2-(3-ethoxy-4-methoxyphenyl)-1,3-thiazinan-4-one
PubChem CID3727519
Molecular FormulaC17H25NO3S
Molecular Weight323.46 g/mol
Exact Mass323.16
IUPAC Name3-butyl-2-(3-ethoxy-4-methoxyphenyl)-1,3-thiazinan-4-one
SMILESCCCCN1C(=O)CCSC1c1ccc(OC)c(OCC)c1
InChIInChI=1S/C17H25NO3S/c1-4-6-10-18-16(19)9-11-22-17(18)13-7-8-14(20-3)15(12-13)21-5-2/h7-8,12,17H,4-6,9-11H2,1-3H3
InChIKeyRPRLETSOUPZJJU-UHFFFAOYSA-N
XLogP3.86
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.46
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-ethoxy-4-methoxyphenyl)-3-(2-methoxyethyl)-1,3-thiazinan-4-one
CID 3600311
3-butyl-2-(3,4,5-trimethoxyphenyl)-1,3-thiazinan-4-one
CID 3417661
2-(3-ethoxy-4-methoxyphenyl)-3-(2-ethylsulfanylethyl)-1,3-thiazolidin-4-one
CID 3807342
3-[2-(diethylamino)ethyl]-2-(3-ethoxy-4-methoxyphenyl)-1,3-thiazolidin-4-one
CID 23854988
3-butyl-2-(4-chlorophenyl)-1,3-thiazinan-4-one
CID 3749093
2-(3-ethoxy-4-methoxyphenyl)-3-[2-(2-hydroxyethoxy)ethyl]-1,3-thiazolidin-4-one
CID 3410937
2-(3-ethoxy-4-hydroxyphenyl)-3-(2-methylpropyl)-1,3-thiazinan-4-one
CID 3730595
2-(3,4-dimethoxyphenyl)-3-(2-ethoxyethyl)-1,3-thiazolidin-4-one
CID 3817985
2-(3-ethoxy-4-methoxyphenyl)-3-(thiophen-2-ylmethyl)-1,3-thiazolidin-4-one
CID 3820114
2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(3-propan-2-yloxypropyl)-1,3-thiazinan-4-one
CID 3717364
3-(3-imidazol-1-ylpropyl)-2-(3,4,5-trimethoxyphenyl)-1,3-thiazinan-4-one
CID 3847585
5-amino-6-(3-ethoxy-4-methoxyphenyl)-1-methylpiperidin-2-one
CID 82193325

Frequently Asked Questions

What is the IUPAC name of 3-butyl-2-(3-ethoxy-4-methoxyphenyl)-1,3-thiazinan-4-one?
The IUPAC name of 3-butyl-2-(3-ethoxy-4-methoxyphenyl)-1,3-thiazinan-4-one (CID 3727519) is 3-butyl-2-(3-ethoxy-4-methoxyphenyl)-1,3-thiazinan-4-one.
What is the SMILES notation for 3-butyl-2-(3-ethoxy-4-methoxyphenyl)-1,3-thiazinan-4-one?
The canonical SMILES for 3-butyl-2-(3-ethoxy-4-methoxyphenyl)-1,3-thiazinan-4-one is CCCCN1C(=O)CCSC1c1ccc(OC)c(OCC)c1.
What is the InChIKey of 3-butyl-2-(3-ethoxy-4-methoxyphenyl)-1,3-thiazinan-4-one?
The InChIKey is RPRLETSOUPZJJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3S/c1-4-6-10-18-16(19)9-11-22-17(18)13-7-8-14(20-3)15(12-13)21-5-2/h7-8,12,17H,4-6,9-11H2,1-3H3.
What are the key properties of 3-butyl-2-(3-ethoxy-4-methoxyphenyl)-1,3-thiazinan-4-one?
3-butyl-2-(3-ethoxy-4-methoxyphenyl)-1,3-thiazinan-4-one has a molecular weight of 323.46 g/mol, XLogP of 3.86, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-2-(3-ethoxy-4-methoxyphenyl)-1,3-thiazinan-4-one is sourced from PubChem (CID 3727519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).