4-methyl-6-pentylsulfonyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine

C12H24N2O3S — CID 75522292

IUPAC4-methyl-6-pentylsulfonyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
SMILESCCCCCS(=O)(=O)N1CC2OCCN(C)C2C1
InChIInChI=1S/C12H24N2O3S/c1-3-4-5-8-18(15,16)14-9-11-12(10-14)17-7-6-13(11)2/h11-12H,3-10H2,1-2H3
InChIKeyWZRZCBTVYOVVIU-UHFFFAOYSA-N
MW276.40 g/mol
LogP0.52
Rot. Bonds5

About 4-methyl-6-pentylsulfonyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine

4-methyl-6-pentylsulfonyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine (PubChem CID 75522292) has the molecular formula C12H24N2O3S and a molecular weight of 276.40 g/mol. Its IUPAC name is 4-methyl-6-pentylsulfonyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine.

Molecular Properties

Compound Name4-methyl-6-pentylsulfonyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
PubChem CID75522292
Molecular FormulaC12H24N2O3S
Molecular Weight276.40 g/mol
Exact Mass276.15
IUPAC Name4-methyl-6-pentylsulfonyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
SMILESCCCCCS(=O)(=O)N1CC2OCCN(C)C2C1
InChIInChI=1S/C12H24N2O3S/c1-3-4-5-8-18(15,16)14-9-11-12(10-14)17-7-6-13(11)2/h11-12H,3-10H2,1-2H3
InChIKeyWZRZCBTVYOVVIU-UHFFFAOYSA-N
XLogP0.52
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 50.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-(2-methoxyethylsulfonyl)-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine
CID 136541403
(4aS,8aR)-6-pentylsulfonyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine
CID 124734107
(4aR,7aS)-6-(2-ethylphenyl)sulfonyl-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 139013720
1-methyl-4-octadecylsulfonylpiperazine
CID 68601760
(2S)-2-methyl-4-(1-pentylsulfonylpiperidin-4-yl)morpholine
CID 97306295
(4aS,7aR)-4,6-dimethyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 90339163
2-(bromomethyl)-4-butylsulfonylmorpholine
CID 81212170
(4aR,7aR)-4-methyl-6-(3-piperidin-1-ylpropyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 129446177
4-[[(4aS,7aR)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]sulfonyl]benzonitrile
CID 124572594
1-pentyl-4-pentylsulfonylpiperazine
CID 86969430
(4aR,7aS)-4-benzyl-6-ethylsulfonyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 99107701
methyl 4-butylsulfonylmorpholine-2-carboxylate
CID 78927085

Frequently Asked Questions

What is the IUPAC name of 4-methyl-6-pentylsulfonyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
The IUPAC name of 4-methyl-6-pentylsulfonyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine (CID 75522292) is 4-methyl-6-pentylsulfonyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine.
What is the SMILES notation for 4-methyl-6-pentylsulfonyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
The canonical SMILES for 4-methyl-6-pentylsulfonyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine is CCCCCS(=O)(=O)N1CC2OCCN(C)C2C1.
What is the InChIKey of 4-methyl-6-pentylsulfonyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
The InChIKey is WZRZCBTVYOVVIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O3S/c1-3-4-5-8-18(15,16)14-9-11-12(10-14)17-7-6-13(11)2/h11-12H,3-10H2,1-2H3.
What are the key properties of 4-methyl-6-pentylsulfonyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
4-methyl-6-pentylsulfonyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine has a molecular weight of 276.40 g/mol, XLogP of 0.52, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-pentylsulfonyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine is sourced from PubChem (CID 75522292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).