8-methyl-4-methylsulfonyl-1,4-oxazocane

C8H17NO3S — CID 70939556

IUPAC8-methyl-4-methylsulfonyl-1,4-oxazocane
SMILESCC1CCCN(S(C)(=O)=O)CCO1
InChIInChI=1S/C8H17NO3S/c1-8-4-3-5-9(6-7-12-8)13(2,10)11/h8H,3-7H2,1-2H3
InChIKeyZJKFEGZWQHATJM-UHFFFAOYSA-N
MW207.29 g/mol
LogP0.45
Rot. Bonds1

About 8-methyl-4-methylsulfonyl-1,4-oxazocane

8-methyl-4-methylsulfonyl-1,4-oxazocane (PubChem CID 70939556) has the molecular formula C8H17NO3S and a molecular weight of 207.29 g/mol. Its IUPAC name is 8-methyl-4-methylsulfonyl-1,4-oxazocane.

Molecular Properties

Compound Name8-methyl-4-methylsulfonyl-1,4-oxazocane
PubChem CID70939556
Molecular FormulaC8H17NO3S
Molecular Weight207.29 g/mol
Exact Mass207.09
IUPAC Name8-methyl-4-methylsulfonyl-1,4-oxazocane
SMILESCC1CCCN(S(C)(=O)=O)CCO1
InChIInChI=1S/C8H17NO3S/c1-8-4-3-5-9(6-7-12-8)13(2,10)11/h8H,3-7H2,1-2H3
InChIKeyZJKFEGZWQHATJM-UHFFFAOYSA-N
XLogP0.45
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.29
LogP ≤ 50.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 8-methyl-4-methylsulfonyl-1,4-oxazocane 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 8-methyl-4-methylsulfonyl-1,4-oxazocane?
The IUPAC name of 8-methyl-4-methylsulfonyl-1,4-oxazocane (CID 70939556) is 8-methyl-4-methylsulfonyl-1,4-oxazocane.
What is the SMILES notation for 8-methyl-4-methylsulfonyl-1,4-oxazocane?
The canonical SMILES for 8-methyl-4-methylsulfonyl-1,4-oxazocane is CC1CCCN(S(C)(=O)=O)CCO1.
What is the InChIKey of 8-methyl-4-methylsulfonyl-1,4-oxazocane?
The InChIKey is ZJKFEGZWQHATJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO3S/c1-8-4-3-5-9(6-7-12-8)13(2,10)11/h8H,3-7H2,1-2H3.
What are the key properties of 8-methyl-4-methylsulfonyl-1,4-oxazocane?
8-methyl-4-methylsulfonyl-1,4-oxazocane has a molecular weight of 207.29 g/mol, XLogP of 0.45, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-4-methylsulfonyl-1,4-oxazocane is sourced from PubChem (CID 70939556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).