methylimino-(1-oxaspiro[2.5]octan-2-yl)-oxo-phenyl-λ6-sulfane

C14H19NO2S — CID 134928762

IUPACmethylimino-(1-oxaspiro[2.5]octan-2-yl)-oxo-phenyl-λ6-sulfane
SMILESCN=S(=O)(c1ccccc1)C1OC12CCCCC2
InChIInChI=1S/C14H19NO2S/c1-15-18(16,12-8-4-2-5-9-12)13-14(17-13)10-6-3-7-11-14/h2,4-5,8-9,13H,3,6-7,10-11H2,1H3
InChIKeyKQGQDAMHVCKDCU-UHFFFAOYSA-N
MW265.38 g/mol
LogP3.20
Rot. Bonds2

About methylimino-(1-oxaspiro[2.5]octan-2-yl)-oxo-phenyl-λ6-sulfane

methylimino-(1-oxaspiro[2.5]octan-2-yl)-oxo-phenyl-λ6-sulfane (PubChem CID 134928762) has the molecular formula C14H19NO2S and a molecular weight of 265.38 g/mol. Its IUPAC name is methylimino-(1-oxaspiro[2.5]octan-2-yl)-oxo-phenyl-λ6-sulfane.

Molecular Properties

Compound Namemethylimino-(1-oxaspiro[2.5]octan-2-yl)-oxo-phenyl-λ6-sulfane
PubChem CID134928762
Molecular FormulaC14H19NO2S
Molecular Weight265.38 g/mol
Exact Mass265.11
IUPAC Namemethylimino-(1-oxaspiro[2.5]octan-2-yl)-oxo-phenyl-λ6-sulfane
SMILESCN=S(=O)(c1ccccc1)C1OC12CCCCC2
InChIInChI=1S/C14H19NO2S/c1-15-18(16,12-8-4-2-5-9-12)13-14(17-13)10-6-3-7-11-14/h2,4-5,8-9,13H,3,6-7,10-11H2,1H3
InChIKeyKQGQDAMHVCKDCU-UHFFFAOYSA-N
XLogP3.20
TPSA41.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

1-(benzenesulfonylmethyl)-N-methylcyclohexan-1-amine
CID 70997020
[1-(benzenesulfonyl)cyclopentyl]sulfonylbenzene
CID 1380165
methyl-methylimino-oxo-phenyl-lambda6-sulfane
CID 519772
(3S,4S)-3-(benzenesulfonylmethyl)-4-(bromomethyl)-1-oxaspiro[4.5]decan-2-one
CID 10621048
(1aS,2aS,6aS,7aS)-1-(benzenesulfonyl)-2a,6a-dibromo-1a,2,3,4,5,6,7,7a-octahydronaphtho[2,3-b]azirine
CID 98172716
2-phenylsulfanyl-1-oxaspiro[2.5]octane
CID 15576573
(5S,9S)-7-(benzenesulfonyl)-9-methoxy-1-oxa-7-azaspiro[4.4]nonane
CID 110156522
cyclopentyl-[2-[(cyclopentyl-oxo-phenyl-λ6-sulfanylidene)amino]ethylimino]-oxo-phenyl-λ6-sulfane
CID 25037615
3-(benzenesulfonyl)-2,2-diethyloxirane
CID 14532903
cis-(1R,2S)-2-(benzenesulfonyl)-1,2-dimethylcyclohexan-1-ol
CID 899860
N-[[1-(benzenesulfonyl)cyclohexyl]carbamoyl]acetamide
CID 174421473
[(E)-3-cyclohexylprop-2-enyl]-methylimino-oxo-phenyl-λ6-sulfane
CID 10683958

Frequently Asked Questions

What is the IUPAC name of methylimino-(1-oxaspiro[2.5]octan-2-yl)-oxo-phenyl-λ6-sulfane?
The IUPAC name of methylimino-(1-oxaspiro[2.5]octan-2-yl)-oxo-phenyl-λ6-sulfane (CID 134928762) is methylimino-(1-oxaspiro[2.5]octan-2-yl)-oxo-phenyl-λ6-sulfane.
What is the SMILES notation for methylimino-(1-oxaspiro[2.5]octan-2-yl)-oxo-phenyl-λ6-sulfane?
The canonical SMILES for methylimino-(1-oxaspiro[2.5]octan-2-yl)-oxo-phenyl-λ6-sulfane is CN=S(=O)(c1ccccc1)C1OC12CCCCC2.
What is the InChIKey of methylimino-(1-oxaspiro[2.5]octan-2-yl)-oxo-phenyl-λ6-sulfane?
The InChIKey is KQGQDAMHVCKDCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2S/c1-15-18(16,12-8-4-2-5-9-12)13-14(17-13)10-6-3-7-11-14/h2,4-5,8-9,13H,3,6-7,10-11H2,1H3.
What are the key properties of methylimino-(1-oxaspiro[2.5]octan-2-yl)-oxo-phenyl-λ6-sulfane?
methylimino-(1-oxaspiro[2.5]octan-2-yl)-oxo-phenyl-λ6-sulfane has a molecular weight of 265.38 g/mol, XLogP of 3.20, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methylimino-(1-oxaspiro[2.5]octan-2-yl)-oxo-phenyl-λ6-sulfane is sourced from PubChem (CID 134928762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).