4-methylsulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine

C9H17NO3S — CID 52985785

IUPAC4-methylsulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
SMILESCS(=O)(=O)N1CCOC2CCCCC21
InChIInChI=1S/C9H17NO3S/c1-14(11,12)10-6-7-13-9-5-3-2-4-8(9)10/h8-9H,2-7H2,1H3
InChIKeyOFCXSDPPZIAWRP-UHFFFAOYSA-N
MW219.31 g/mol
LogP0.59
Rot. Bonds1

About 4-methylsulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine

4-methylsulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine (PubChem CID 52985785) has the molecular formula C9H17NO3S and a molecular weight of 219.31 g/mol. Its IUPAC name is 4-methylsulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine.

Molecular Properties

Compound Name4-methylsulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
PubChem CID52985785
Molecular FormulaC9H17NO3S
Molecular Weight219.31 g/mol
Exact Mass219.09
IUPAC Name4-methylsulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
SMILESCS(=O)(=O)N1CCOC2CCCCC21
InChIInChI=1S/C9H17NO3S/c1-14(11,12)10-6-7-13-9-5-3-2-4-8(9)10/h8-9H,2-7H2,1H3
InChIKeyOFCXSDPPZIAWRP-UHFFFAOYSA-N
XLogP0.59
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methylsulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine?
The IUPAC name of 4-methylsulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine (CID 52985785) is 4-methylsulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine.
What is the SMILES notation for 4-methylsulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine?
The canonical SMILES for 4-methylsulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine is CS(=O)(=O)N1CCOC2CCCCC21.
What is the InChIKey of 4-methylsulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine?
The InChIKey is OFCXSDPPZIAWRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3S/c1-14(11,12)10-6-7-13-9-5-3-2-4-8(9)10/h8-9H,2-7H2,1H3.
What are the key properties of 4-methylsulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine?
4-methylsulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine has a molecular weight of 219.31 g/mol, XLogP of 0.59, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine is sourced from PubChem (CID 52985785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).