4-(3-phenylpropylsulfonyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazine 6,6-dioxide

C15H21NO5S2 — CID 110290144

IUPAC4-(3-phenylpropylsulfonyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazine 6,6-dioxide
SMILESO=S1(=O)CC2OCCN(S(=O)(=O)CCCc3ccccc3)C2C1
InChIInChI=1S/C15H21NO5S2/c17-22(18)11-14-15(12-22)21-9-8-16(14)23(19,20)10-4-7-13-5-2-1-3-6-13/h1-3,5-6,14-15H,4,7-12H2
InChIKeyQFDGCUQWBQCSJT-UHFFFAOYSA-N
MW359.47 g/mol
LogP0.45
Rot. Bonds5

About 4-(3-phenylpropylsulfonyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazine 6,6-dioxide

4-(3-phenylpropylsulfonyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazine 6,6-dioxide (PubChem CID 110290144) has the molecular formula C15H21NO5S2 and a molecular weight of 359.47 g/mol. Its IUPAC name is 4-(3-phenylpropylsulfonyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazine 6,6-dioxide.

Molecular Properties

Compound Name4-(3-phenylpropylsulfonyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazine 6,6-dioxide
PubChem CID110290144
Molecular FormulaC15H21NO5S2
Molecular Weight359.47 g/mol
Exact Mass359.09
IUPAC Name4-(3-phenylpropylsulfonyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazine 6,6-dioxide
SMILESO=S1(=O)CC2OCCN(S(=O)(=O)CCCc3ccccc3)C2C1
InChIInChI=1S/C15H21NO5S2/c17-22(18)11-14-15(12-22)21-9-8-16(14)23(19,20)10-4-7-13-5-2-1-3-6-13/h1-3,5-6,14-15H,4,7-12H2
InChIKeyQFDGCUQWBQCSJT-UHFFFAOYSA-N
XLogP0.45
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 50.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-(3-phenylpropylsulfonyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazine 6,6-dioxide with MolForge

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Related Compounds

4-(2-phenylethylsulfonyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
CID 52985796
(4aR,8aS)-4-(2-phenylethylsulfonyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
CID 100890896
1-(6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazin-4-yl)-5-phenylpentan-1-one
CID 110308330
2-phenyl-3-(2-phenylethylsulfonyl)-1,3-oxazolidine
CID 110740382
4-(4-chlorophenyl)sulfonyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazine 6,6-dioxide
CID 110290101
4-(3-methylphenyl)sulfonyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazine 6,6-dioxide
CID 110290131
4-(3-phenylpropylsulfonyl)morpholine
CID 560201
4-(3,4-dimethylphenyl)sulfonyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazine 6,6-dioxide
CID 110290104
4-(3-chlorophenyl)-1-(6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazin-4-yl)butan-1-one
CID 110629070
1-ethylsulfonyl-4-(3-phenylpropylsulfonyl)piperazine
CID 110819016
2-(4-fluorophenyl)-4-(3-phenylpropylsulfonyl)morpholine
CID 110326810
4-(4-fluoro-2-methylphenyl)sulfonyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazine 6,6-dioxide
CID 110290112

Frequently Asked Questions

What is the IUPAC name of 4-(3-phenylpropylsulfonyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazine 6,6-dioxide?
The IUPAC name of 4-(3-phenylpropylsulfonyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazine 6,6-dioxide (CID 110290144) is 4-(3-phenylpropylsulfonyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazine 6,6-dioxide.
What is the SMILES notation for 4-(3-phenylpropylsulfonyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazine 6,6-dioxide?
The canonical SMILES for 4-(3-phenylpropylsulfonyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazine 6,6-dioxide is O=S1(=O)CC2OCCN(S(=O)(=O)CCCc3ccccc3)C2C1.
What is the InChIKey of 4-(3-phenylpropylsulfonyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazine 6,6-dioxide?
The InChIKey is QFDGCUQWBQCSJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO5S2/c17-22(18)11-14-15(12-22)21-9-8-16(14)23(19,20)10-4-7-13-5-2-1-3-6-13/h1-3,5-6,14-15H,4,7-12H2.
What are the key properties of 4-(3-phenylpropylsulfonyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazine 6,6-dioxide?
4-(3-phenylpropylsulfonyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazine 6,6-dioxide has a molecular weight of 359.47 g/mol, XLogP of 0.45, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-phenylpropylsulfonyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazine 6,6-dioxide is sourced from PubChem (CID 110290144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).