4-(5-fluoropentyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazine 1,1-dioxide

C13H24FNO2S — CID 122133978

IUPAC4-(5-fluoropentyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazine 1,1-dioxide
SMILESO=S1(=O)CCN(CCCCCF)C2CCCCC21
InChIInChI=1S/C13H24FNO2S/c14-8-4-1-5-9-15-10-11-18(16,17)13-7-3-2-6-12(13)15/h12-13H,1-11H2
InChIKeyRAKJKEQZVUNBHC-UHFFFAOYSA-N
MW277.40 g/mol
LogP2.17
Rot. Bonds5

About 4-(5-fluoropentyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazine 1,1-dioxide

4-(5-fluoropentyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazine 1,1-dioxide (PubChem CID 122133978) has the molecular formula C13H24FNO2S and a molecular weight of 277.40 g/mol. Its IUPAC name is 4-(5-fluoropentyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazine 1,1-dioxide.

Molecular Properties

Compound Name4-(5-fluoropentyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazine 1,1-dioxide
PubChem CID122133978
Molecular FormulaC13H24FNO2S
Molecular Weight277.40 g/mol
Exact Mass277.15
IUPAC Name4-(5-fluoropentyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazine 1,1-dioxide
SMILESO=S1(=O)CCN(CCCCCF)C2CCCCC21
InChIInChI=1S/C13H24FNO2S/c14-8-4-1-5-9-15-10-11-18(16,17)13-7-3-2-6-12(13)15/h12-13H,1-11H2
InChIKeyRAKJKEQZVUNBHC-UHFFFAOYSA-N
XLogP2.17
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.40
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(5-fluoropentyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazine 1,1-dioxide 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 4-(5-fluoropentyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazine 1,1-dioxide?
The IUPAC name of 4-(5-fluoropentyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazine 1,1-dioxide (CID 122133978) is 4-(5-fluoropentyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazine 1,1-dioxide.
What is the SMILES notation for 4-(5-fluoropentyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazine 1,1-dioxide?
The canonical SMILES for 4-(5-fluoropentyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazine 1,1-dioxide is O=S1(=O)CCN(CCCCCF)C2CCCCC21.
What is the InChIKey of 4-(5-fluoropentyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazine 1,1-dioxide?
The InChIKey is RAKJKEQZVUNBHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24FNO2S/c14-8-4-1-5-9-15-10-11-18(16,17)13-7-3-2-6-12(13)15/h12-13H,1-11H2.
What are the key properties of 4-(5-fluoropentyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazine 1,1-dioxide?
4-(5-fluoropentyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazine 1,1-dioxide has a molecular weight of 277.40 g/mol, XLogP of 2.17, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-fluoropentyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazine 1,1-dioxide is sourced from PubChem (CID 122133978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).