[3-(4-chlorophenyl)-1-oxa-2-azaspiro[4.5]dec-2-en-4-yl]methoxy-methyl-methylidene-oxo-λ6-sulfane

C17H22ClNO3S — CID 123424658

IUPAC[3-(4-chlorophenyl)-1-oxa-2-azaspiro[4.5]dec-2-en-4-yl]methoxy-methyl-methylidene-oxo-λ6-sulfane
SMILESC=S(C)(=O)OCC1C(c2ccc(Cl)cc2)=NOC12CCCCC2
InChIInChI=1S/C17H22ClNO3S/c1-23(2,20)21-12-15-16(13-6-8-14(18)9-7-13)19-22-17(15)10-4-3-5-11-17/h6-9,15H,1,3-5,10-12H2,2H3
InChIKeyCWSOWBQCBAJGTM-UHFFFAOYSA-N
MW355.89 g/mol
LogP3.67
Rot. Bonds4

About [3-(4-chlorophenyl)-1-oxa-2-azaspiro[4.5]dec-2-en-4-yl]methoxy-methyl-methylidene-oxo-λ6-sulfane

[3-(4-chlorophenyl)-1-oxa-2-azaspiro[4.5]dec-2-en-4-yl]methoxy-methyl-methylidene-oxo-λ6-sulfane (PubChem CID 123424658) has the molecular formula C17H22ClNO3S and a molecular weight of 355.89 g/mol. Its IUPAC name is [3-(4-chlorophenyl)-1-oxa-2-azaspiro[4.5]dec-2-en-4-yl]methoxy-methyl-methylidene-oxo-λ6-sulfane.

Molecular Properties

Compound Name[3-(4-chlorophenyl)-1-oxa-2-azaspiro[4.5]dec-2-en-4-yl]methoxy-methyl-methylidene-oxo-λ6-sulfane
PubChem CID123424658
Molecular FormulaC17H22ClNO3S
Molecular Weight355.89 g/mol
Exact Mass355.10
IUPAC Name[3-(4-chlorophenyl)-1-oxa-2-azaspiro[4.5]dec-2-en-4-yl]methoxy-methyl-methylidene-oxo-λ6-sulfane
SMILESC=S(C)(=O)OCC1C(c2ccc(Cl)cc2)=NOC12CCCCC2
InChIInChI=1S/C17H22ClNO3S/c1-23(2,20)21-12-15-16(13-6-8-14(18)9-7-13)19-22-17(15)10-4-3-5-11-17/h6-9,15H,1,3-5,10-12H2,2H3
InChIKeyCWSOWBQCBAJGTM-UHFFFAOYSA-N
XLogP3.67
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.89
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(4-chlorophenyl)-1-oxa-2-azaspiro[4.5]dec-2-en-4-yl]methoxy-methyl-methylidene-oxo-λ6-sulfane?
The IUPAC name of [3-(4-chlorophenyl)-1-oxa-2-azaspiro[4.5]dec-2-en-4-yl]methoxy-methyl-methylidene-oxo-λ6-sulfane (CID 123424658) is [3-(4-chlorophenyl)-1-oxa-2-azaspiro[4.5]dec-2-en-4-yl]methoxy-methyl-methylidene-oxo-λ6-sulfane.
What is the SMILES notation for [3-(4-chlorophenyl)-1-oxa-2-azaspiro[4.5]dec-2-en-4-yl]methoxy-methyl-methylidene-oxo-λ6-sulfane?
The canonical SMILES for [3-(4-chlorophenyl)-1-oxa-2-azaspiro[4.5]dec-2-en-4-yl]methoxy-methyl-methylidene-oxo-λ6-sulfane is C=S(C)(=O)OCC1C(c2ccc(Cl)cc2)=NOC12CCCCC2.
What is the InChIKey of [3-(4-chlorophenyl)-1-oxa-2-azaspiro[4.5]dec-2-en-4-yl]methoxy-methyl-methylidene-oxo-λ6-sulfane?
The InChIKey is CWSOWBQCBAJGTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClNO3S/c1-23(2,20)21-12-15-16(13-6-8-14(18)9-7-13)19-22-17(15)10-4-3-5-11-17/h6-9,15H,1,3-5,10-12H2,2H3.
What are the key properties of [3-(4-chlorophenyl)-1-oxa-2-azaspiro[4.5]dec-2-en-4-yl]methoxy-methyl-methylidene-oxo-λ6-sulfane?
[3-(4-chlorophenyl)-1-oxa-2-azaspiro[4.5]dec-2-en-4-yl]methoxy-methyl-methylidene-oxo-λ6-sulfane has a molecular weight of 355.89 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-chlorophenyl)-1-oxa-2-azaspiro[4.5]dec-2-en-4-yl]methoxy-methyl-methylidene-oxo-λ6-sulfane is sourced from PubChem (CID 123424658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).