3-butyl-2-(3,4,5-trimethoxyphenyl)-1,3-thiazinan-4-one

C17H25NO4S — CID 3417661

IUPAC3-butyl-2-(3,4,5-trimethoxyphenyl)-1,3-thiazinan-4-one
SMILESCCCCN1C(=O)CCSC1c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C17H25NO4S/c1-5-6-8-18-15(19)7-9-23-17(18)12-10-13(20-2)16(22-4)14(11-12)21-3/h10-11,17H,5-9H2,1-4H3
InChIKeyNVRGIOCWFCKBLX-UHFFFAOYSA-N
MW339.46 g/mol
LogP3.48
Rot. Bonds7

About 3-butyl-2-(3,4,5-trimethoxyphenyl)-1,3-thiazinan-4-one

3-butyl-2-(3,4,5-trimethoxyphenyl)-1,3-thiazinan-4-one (PubChem CID 3417661) has the molecular formula C17H25NO4S and a molecular weight of 339.46 g/mol. Its IUPAC name is 3-butyl-2-(3,4,5-trimethoxyphenyl)-1,3-thiazinan-4-one.

Molecular Properties

Compound Name3-butyl-2-(3,4,5-trimethoxyphenyl)-1,3-thiazinan-4-one
PubChem CID3417661
Molecular FormulaC17H25NO4S
Molecular Weight339.46 g/mol
Exact Mass339.15
IUPAC Name3-butyl-2-(3,4,5-trimethoxyphenyl)-1,3-thiazinan-4-one
SMILESCCCCN1C(=O)CCSC1c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C17H25NO4S/c1-5-6-8-18-15(19)7-9-23-17(18)12-10-13(20-2)16(22-4)14(11-12)21-3/h10-11,17H,5-9H2,1-4H3
InChIKeyNVRGIOCWFCKBLX-UHFFFAOYSA-N
XLogP3.48
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-2-(3,4,5-trimethoxyphenyl)-1,3-thiazinan-4-one?
The IUPAC name of 3-butyl-2-(3,4,5-trimethoxyphenyl)-1,3-thiazinan-4-one (CID 3417661) is 3-butyl-2-(3,4,5-trimethoxyphenyl)-1,3-thiazinan-4-one.
What is the SMILES notation for 3-butyl-2-(3,4,5-trimethoxyphenyl)-1,3-thiazinan-4-one?
The canonical SMILES for 3-butyl-2-(3,4,5-trimethoxyphenyl)-1,3-thiazinan-4-one is CCCCN1C(=O)CCSC1c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of 3-butyl-2-(3,4,5-trimethoxyphenyl)-1,3-thiazinan-4-one?
The InChIKey is NVRGIOCWFCKBLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO4S/c1-5-6-8-18-15(19)7-9-23-17(18)12-10-13(20-2)16(22-4)14(11-12)21-3/h10-11,17H,5-9H2,1-4H3.
What are the key properties of 3-butyl-2-(3,4,5-trimethoxyphenyl)-1,3-thiazinan-4-one?
3-butyl-2-(3,4,5-trimethoxyphenyl)-1,3-thiazinan-4-one has a molecular weight of 339.46 g/mol, XLogP of 3.48, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-2-(3,4,5-trimethoxyphenyl)-1,3-thiazinan-4-one is sourced from PubChem (CID 3417661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).