2-(cyclohexen-1-yl)-1-[7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]ethanone

C20H31NO3S — CID 131663393

IUPAC2-(cyclohexen-1-yl)-1-[7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]ethanone
SMILESO=C(CC1=CCCCC1)N1CC2(CC(OCC3CCOCC3)CS2)C1
InChIInChI=1S/C20H31NO3S/c22-19(10-16-4-2-1-3-5-16)21-14-20(15-21)11-18(13-25-20)24-12-17-6-8-23-9-7-17/h4,17-18H,1-3,5-15H2
InChIKeyJJFZMEQMHCPXIH-UHFFFAOYSA-N
MW365.54 g/mol
LogP3.41
Rot. Bonds5

About 2-(cyclohexen-1-yl)-1-[7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]ethanone

2-(cyclohexen-1-yl)-1-[7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]ethanone (PubChem CID 131663393) has the molecular formula C20H31NO3S and a molecular weight of 365.54 g/mol. Its IUPAC name is 2-(cyclohexen-1-yl)-1-[7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]ethanone.

Molecular Properties

Compound Name2-(cyclohexen-1-yl)-1-[7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]ethanone
PubChem CID131663393
Molecular FormulaC20H31NO3S
Molecular Weight365.54 g/mol
Exact Mass365.20
IUPAC Name2-(cyclohexen-1-yl)-1-[7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]ethanone
SMILESO=C(CC1=CCCCC1)N1CC2(CC(OCC3CCOCC3)CS2)C1
InChIInChI=1S/C20H31NO3S/c22-19(10-16-4-2-1-3-5-16)21-14-20(15-21)11-18(13-25-20)24-12-17-6-8-23-9-7-17/h4,17-18H,1-3,5-15H2
InChIKeyJJFZMEQMHCPXIH-UHFFFAOYSA-N
XLogP3.41
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.54
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(cyclohexen-1-yl)-1-[7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]ethanone with MolForge

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Related Compounds

2-(4-methylphenyl)-1-[(7R)-7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]ethanone
CID 124792912
2-(2-fluorophenyl)-1-[(7S)-7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]ethanone
CID 124794031
2-methoxy-1-[(7R)-7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]ethanone
CID 124792404
2-ethoxy-1-[7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]ethanone
CID 131692247
1-[7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]-2-pyridin-2-ylethanone;2,2,2-trifluoroacetic acid
CID 155863041
[7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]-pyridin-4-ylmethanone
CID 131662707
N,N-dimethyl-7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octane-2-carboxamide
CID 131647599
(5-methylfuran-2-yl)-[7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]methanone
CID 131648180
2-(dimethylamino)-1-[7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155843518
(4-ethylphenyl)-[7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]methanone
CID 131640358
2-(cyclohexen-1-yl)-1-[(8S)-8-(oxan-4-ylmethoxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]ethanone
CID 124796235
[(7R)-7-(cyclopropylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]-(oxan-4-yl)methanone
CID 124791159

Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexen-1-yl)-1-[7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]ethanone?
The IUPAC name of 2-(cyclohexen-1-yl)-1-[7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]ethanone (CID 131663393) is 2-(cyclohexen-1-yl)-1-[7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]ethanone.
What is the SMILES notation for 2-(cyclohexen-1-yl)-1-[7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]ethanone?
The canonical SMILES for 2-(cyclohexen-1-yl)-1-[7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]ethanone is O=C(CC1=CCCCC1)N1CC2(CC(OCC3CCOCC3)CS2)C1.
What is the InChIKey of 2-(cyclohexen-1-yl)-1-[7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]ethanone?
The InChIKey is JJFZMEQMHCPXIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO3S/c22-19(10-16-4-2-1-3-5-16)21-14-20(15-21)11-18(13-25-20)24-12-17-6-8-23-9-7-17/h4,17-18H,1-3,5-15H2.
What are the key properties of 2-(cyclohexen-1-yl)-1-[7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]ethanone?
2-(cyclohexen-1-yl)-1-[7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]ethanone has a molecular weight of 365.54 g/mol, XLogP of 3.41, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexen-1-yl)-1-[7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]ethanone is sourced from PubChem (CID 131663393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).