2-(2-ethoxyphenyl)-3-[2-(2-hydroxyethylsulfanyl)ethyl]-1,3-thiazinan-4-one

C16H23NO3S2 — CID 3817041

IUPAC2-(2-ethoxyphenyl)-3-[2-(2-hydroxyethylsulfanyl)ethyl]-1,3-thiazinan-4-one
SMILESCCOc1ccccc1C1SCCC(=O)N1CCSCCO
InChIInChI=1S/C16H23NO3S2/c1-2-20-14-6-4-3-5-13(14)16-17(8-11-21-12-9-18)15(19)7-10-22-16/h3-6,16,18H,2,7-12H2,1H3
InChIKeyJKFJAMDTQCPJFC-UHFFFAOYSA-N
MW341.50 g/mol
LogP2.77
Rot. Bonds8

About 2-(2-ethoxyphenyl)-3-[2-(2-hydroxyethylsulfanyl)ethyl]-1,3-thiazinan-4-one

2-(2-ethoxyphenyl)-3-[2-(2-hydroxyethylsulfanyl)ethyl]-1,3-thiazinan-4-one (PubChem CID 3817041) has the molecular formula C16H23NO3S2 and a molecular weight of 341.50 g/mol. Its IUPAC name is 2-(2-ethoxyphenyl)-3-[2-(2-hydroxyethylsulfanyl)ethyl]-1,3-thiazinan-4-one.

Molecular Properties

Compound Name2-(2-ethoxyphenyl)-3-[2-(2-hydroxyethylsulfanyl)ethyl]-1,3-thiazinan-4-one
PubChem CID3817041
Molecular FormulaC16H23NO3S2
Molecular Weight341.50 g/mol
Exact Mass341.11
IUPAC Name2-(2-ethoxyphenyl)-3-[2-(2-hydroxyethylsulfanyl)ethyl]-1,3-thiazinan-4-one
SMILESCCOc1ccccc1C1SCCC(=O)N1CCSCCO
InChIInChI=1S/C16H23NO3S2/c1-2-20-14-6-4-3-5-13(14)16-17(8-11-21-12-9-18)15(19)7-10-22-16/h3-6,16,18H,2,7-12H2,1H3
InChIKeyJKFJAMDTQCPJFC-UHFFFAOYSA-N
XLogP2.77
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.50
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-ethoxyphenyl)-3-[2-(2-hydroxyethylsulfanyl)ethyl]-1,3-thiazinan-4-one?
The IUPAC name of 2-(2-ethoxyphenyl)-3-[2-(2-hydroxyethylsulfanyl)ethyl]-1,3-thiazinan-4-one (CID 3817041) is 2-(2-ethoxyphenyl)-3-[2-(2-hydroxyethylsulfanyl)ethyl]-1,3-thiazinan-4-one.
What is the SMILES notation for 2-(2-ethoxyphenyl)-3-[2-(2-hydroxyethylsulfanyl)ethyl]-1,3-thiazinan-4-one?
The canonical SMILES for 2-(2-ethoxyphenyl)-3-[2-(2-hydroxyethylsulfanyl)ethyl]-1,3-thiazinan-4-one is CCOc1ccccc1C1SCCC(=O)N1CCSCCO.
What is the InChIKey of 2-(2-ethoxyphenyl)-3-[2-(2-hydroxyethylsulfanyl)ethyl]-1,3-thiazinan-4-one?
The InChIKey is JKFJAMDTQCPJFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3S2/c1-2-20-14-6-4-3-5-13(14)16-17(8-11-21-12-9-18)15(19)7-10-22-16/h3-6,16,18H,2,7-12H2,1H3.
What are the key properties of 2-(2-ethoxyphenyl)-3-[2-(2-hydroxyethylsulfanyl)ethyl]-1,3-thiazinan-4-one?
2-(2-ethoxyphenyl)-3-[2-(2-hydroxyethylsulfanyl)ethyl]-1,3-thiazinan-4-one has a molecular weight of 341.50 g/mol, XLogP of 2.77, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethoxyphenyl)-3-[2-(2-hydroxyethylsulfanyl)ethyl]-1,3-thiazinan-4-one is sourced from PubChem (CID 3817041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).