4'-ethylspiro[3,4,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazine-2,1'-cyclohexane] 6,6-dioxide

C13H23NO3S — CID 65120641

IUPAC4'-ethylspiro[3,4,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazine-2,1'-cyclohexane] 6,6-dioxide
SMILESCCC1CCC2(CC1)CNC1CS(=O)(=O)CC1O2
InChIInChI=1S/C13H23NO3S/c1-2-10-3-5-13(6-4-10)9-14-11-7-18(15,16)8-12(11)17-13/h10-12,14H,2-9H2,1H3
InChIKeyVAOYMASHGJPXDD-UHFFFAOYSA-N
MW273.40 g/mol
LogP1.11
Rot. Bonds1

About 4'-ethylspiro[3,4,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazine-2,1'-cyclohexane] 6,6-dioxide

4'-ethylspiro[3,4,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazine-2,1'-cyclohexane] 6,6-dioxide (PubChem CID 65120641) has the molecular formula C13H23NO3S and a molecular weight of 273.40 g/mol. Its IUPAC name is 4'-ethylspiro[3,4,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazine-2,1'-cyclohexane] 6,6-dioxide.

Molecular Properties

Compound Name4'-ethylspiro[3,4,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazine-2,1'-cyclohexane] 6,6-dioxide
PubChem CID65120641
Molecular FormulaC13H23NO3S
Molecular Weight273.40 g/mol
Exact Mass273.14
IUPAC Name4'-ethylspiro[3,4,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazine-2,1'-cyclohexane] 6,6-dioxide
SMILESCCC1CCC2(CC1)CNC1CS(=O)(=O)CC1O2
InChIInChI=1S/C13H23NO3S/c1-2-10-3-5-13(6-4-10)9-14-11-7-18(15,16)8-12(11)17-13/h10-12,14H,2-9H2,1H3
InChIKeyVAOYMASHGJPXDD-UHFFFAOYSA-N
XLogP1.11
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.40
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4'-ethylspiro[3,4,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazine-2,1'-cyclohexane] 6,6-dioxide with MolForge

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Related Compounds

2-methyl-2-(2-methylpropyl)-3,4,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazine 6,6-dioxide
CID 66179944
1',1'-dimethyl-6-propylspiro[3,4,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-2,4'-cyclohexane]
CID 65118073
8-ethyl-1-oxaspiro[4.5]decane-2-carbaldehyde
CID 130584550
11-ethyl-7-oxa-15-azadispiro[5.1.58.36]hexadecane
CID 65213732
7-ethyl-1-azaspiro[3.5]nonan-2-one
CID 64665361
4-ethyl-1,1-bis(prop-2-enyl)cyclohexane
CID 163799692
8-ethyl-1-oxaspiro[4.5]decane
CID 137449478
9-ethyl-2-phenyl-1-oxa-4-azaspiro[5.5]undecane
CID 65120443
11-ethyl-7-oxa-16-azadispiro[5.1.68.36]heptadecane
CID 65213736
(1R,7S)-4'-ethylspiro[3-oxabicyclo[5.1.0]octane-4,1'-cyclohexane]
CID 125451940
4-[1-(aminomethyl)-4-ethylcyclohexyl]-1,1-dioxothiolan-3-ol
CID 114277576
2-(4-chlorophenyl)-9-ethyl-1-oxa-4-azaspiro[5.5]undecane
CID 65120688

Frequently Asked Questions

What is the IUPAC name of 4'-ethylspiro[3,4,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazine-2,1'-cyclohexane] 6,6-dioxide?
The IUPAC name of 4'-ethylspiro[3,4,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazine-2,1'-cyclohexane] 6,6-dioxide (CID 65120641) is 4'-ethylspiro[3,4,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazine-2,1'-cyclohexane] 6,6-dioxide.
What is the SMILES notation for 4'-ethylspiro[3,4,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazine-2,1'-cyclohexane] 6,6-dioxide?
The canonical SMILES for 4'-ethylspiro[3,4,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazine-2,1'-cyclohexane] 6,6-dioxide is CCC1CCC2(CC1)CNC1CS(=O)(=O)CC1O2.
What is the InChIKey of 4'-ethylspiro[3,4,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazine-2,1'-cyclohexane] 6,6-dioxide?
The InChIKey is VAOYMASHGJPXDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO3S/c1-2-10-3-5-13(6-4-10)9-14-11-7-18(15,16)8-12(11)17-13/h10-12,14H,2-9H2,1H3.
What are the key properties of 4'-ethylspiro[3,4,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazine-2,1'-cyclohexane] 6,6-dioxide?
4'-ethylspiro[3,4,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazine-2,1'-cyclohexane] 6,6-dioxide has a molecular weight of 273.40 g/mol, XLogP of 1.11, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4'-ethylspiro[3,4,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazine-2,1'-cyclohexane] 6,6-dioxide is sourced from PubChem (CID 65120641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).