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

C11H21NO3S — CID 61356532

IUPAC4-propan-2-ylsulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
SMILESCC(C)S(=O)(=O)N1CCOC2CCCCC21
InChIInChI=1S/C11H21NO3S/c1-9(2)16(13,14)12-7-8-15-11-6-4-3-5-10(11)12/h9-11H,3-8H2,1-2H3
InChIKeyKBVSVACDCVTMGI-UHFFFAOYSA-N
MW247.36 g/mol
LogP1.37
Rot. Bonds2

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

4-propan-2-ylsulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine (PubChem CID 61356532) has the molecular formula C11H21NO3S and a molecular weight of 247.36 g/mol. Its IUPAC name is 4-propan-2-ylsulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine.

Molecular Properties

Compound Name4-propan-2-ylsulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
PubChem CID61356532
Molecular FormulaC11H21NO3S
Molecular Weight247.36 g/mol
Exact Mass247.12
IUPAC Name4-propan-2-ylsulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
SMILESCC(C)S(=O)(=O)N1CCOC2CCCCC21
InChIInChI=1S/C11H21NO3S/c1-9(2)16(13,14)12-7-8-15-11-6-4-3-5-10(11)12/h9-11H,3-8H2,1-2H3
InChIKeyKBVSVACDCVTMGI-UHFFFAOYSA-N
XLogP1.37
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.36
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-propan-2-ylsulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine?
The IUPAC name of 4-propan-2-ylsulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine (CID 61356532) is 4-propan-2-ylsulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine.
What is the SMILES notation for 4-propan-2-ylsulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine?
The canonical SMILES for 4-propan-2-ylsulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine is CC(C)S(=O)(=O)N1CCOC2CCCCC21.
What is the InChIKey of 4-propan-2-ylsulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine?
The InChIKey is KBVSVACDCVTMGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO3S/c1-9(2)16(13,14)12-7-8-15-11-6-4-3-5-10(11)12/h9-11H,3-8H2,1-2H3.
What are the key properties of 4-propan-2-ylsulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine?
4-propan-2-ylsulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine has a molecular weight of 247.36 g/mol, XLogP of 1.37, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-ylsulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine is sourced from PubChem (CID 61356532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).