2-(5-ethylfuran-2-yl)-3-[2-(2-hydroxyethylsulfanyl)ethyl]-1,3-thiazinan-4-one

C14H21NO3S2 — CID 3853816

IUPAC2-(5-ethylfuran-2-yl)-3-[2-(2-hydroxyethylsulfanyl)ethyl]-1,3-thiazinan-4-one
SMILESCCc1ccc(C2SCCC(=O)N2CCSCCO)o1
InChIInChI=1S/C14H21NO3S2/c1-2-11-3-4-12(18-11)14-15(6-9-19-10-7-16)13(17)5-8-20-14/h3-4,14,16H,2,5-10H2,1H3
InChIKeyHQJAPMDVCFUHQF-UHFFFAOYSA-N
MW315.46 g/mol
LogP2.53
Rot. Bonds7

About 2-(5-ethylfuran-2-yl)-3-[2-(2-hydroxyethylsulfanyl)ethyl]-1,3-thiazinan-4-one

2-(5-ethylfuran-2-yl)-3-[2-(2-hydroxyethylsulfanyl)ethyl]-1,3-thiazinan-4-one (PubChem CID 3853816) has the molecular formula C14H21NO3S2 and a molecular weight of 315.46 g/mol. Its IUPAC name is 2-(5-ethylfuran-2-yl)-3-[2-(2-hydroxyethylsulfanyl)ethyl]-1,3-thiazinan-4-one.

Molecular Properties

Compound Name2-(5-ethylfuran-2-yl)-3-[2-(2-hydroxyethylsulfanyl)ethyl]-1,3-thiazinan-4-one
PubChem CID3853816
Molecular FormulaC14H21NO3S2
Molecular Weight315.46 g/mol
Exact Mass315.10
IUPAC Name2-(5-ethylfuran-2-yl)-3-[2-(2-hydroxyethylsulfanyl)ethyl]-1,3-thiazinan-4-one
SMILESCCc1ccc(C2SCCC(=O)N2CCSCCO)o1
InChIInChI=1S/C14H21NO3S2/c1-2-11-3-4-12(18-11)14-15(6-9-19-10-7-16)13(17)5-8-20-14/h3-4,14,16H,2,5-10H2,1H3
InChIKeyHQJAPMDVCFUHQF-UHFFFAOYSA-N
XLogP2.53
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.46
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(5-ethylfuran-2-yl)-3-[2-(2-hydroxyethylsulfanyl)ethyl]-1,3-thiazinan-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(5-ethylfuran-2-yl)-3-[2-(2-hydroxyethylsulfanyl)ethyl]-1,3-thiazinan-4-one?
The IUPAC name of 2-(5-ethylfuran-2-yl)-3-[2-(2-hydroxyethylsulfanyl)ethyl]-1,3-thiazinan-4-one (CID 3853816) is 2-(5-ethylfuran-2-yl)-3-[2-(2-hydroxyethylsulfanyl)ethyl]-1,3-thiazinan-4-one.
What is the SMILES notation for 2-(5-ethylfuran-2-yl)-3-[2-(2-hydroxyethylsulfanyl)ethyl]-1,3-thiazinan-4-one?
The canonical SMILES for 2-(5-ethylfuran-2-yl)-3-[2-(2-hydroxyethylsulfanyl)ethyl]-1,3-thiazinan-4-one is CCc1ccc(C2SCCC(=O)N2CCSCCO)o1.
What is the InChIKey of 2-(5-ethylfuran-2-yl)-3-[2-(2-hydroxyethylsulfanyl)ethyl]-1,3-thiazinan-4-one?
The InChIKey is HQJAPMDVCFUHQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3S2/c1-2-11-3-4-12(18-11)14-15(6-9-19-10-7-16)13(17)5-8-20-14/h3-4,14,16H,2,5-10H2,1H3.
What are the key properties of 2-(5-ethylfuran-2-yl)-3-[2-(2-hydroxyethylsulfanyl)ethyl]-1,3-thiazinan-4-one?
2-(5-ethylfuran-2-yl)-3-[2-(2-hydroxyethylsulfanyl)ethyl]-1,3-thiazinan-4-one has a molecular weight of 315.46 g/mol, XLogP of 2.53, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-ethylfuran-2-yl)-3-[2-(2-hydroxyethylsulfanyl)ethyl]-1,3-thiazinan-4-one is sourced from PubChem (CID 3853816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).