3-azaspiro[5.5]undecan-3-yl-(2-methyl-5-sulfanylphenyl)methanone

C18H25NOS — CID 107028893

IUPAC3-azaspiro[5.5]undecan-3-yl-(2-methyl-5-sulfanylphenyl)methanone
SMILESCc1ccc(S)cc1C(=O)N1CCC2(CCCCC2)CC1
InChIInChI=1S/C18H25NOS/c1-14-5-6-15(21)13-16(14)17(20)19-11-9-18(10-12-19)7-3-2-4-8-18/h5-6,13,21H,2-4,7-12H2,1H3
InChIKeyXGVJJSCMTZGJKB-UHFFFAOYSA-N
MW303.47 g/mol
LogP4.47
Rot. Bonds1

About 3-azaspiro[5.5]undecan-3-yl-(2-methyl-5-sulfanylphenyl)methanone

3-azaspiro[5.5]undecan-3-yl-(2-methyl-5-sulfanylphenyl)methanone (PubChem CID 107028893) has the molecular formula C18H25NOS and a molecular weight of 303.47 g/mol. Its IUPAC name is 3-azaspiro[5.5]undecan-3-yl-(2-methyl-5-sulfanylphenyl)methanone.

Molecular Properties

Compound Name3-azaspiro[5.5]undecan-3-yl-(2-methyl-5-sulfanylphenyl)methanone
PubChem CID107028893
Molecular FormulaC18H25NOS
Molecular Weight303.47 g/mol
Exact Mass303.17
IUPAC Name3-azaspiro[5.5]undecan-3-yl-(2-methyl-5-sulfanylphenyl)methanone
SMILESCc1ccc(S)cc1C(=O)N1CCC2(CCCCC2)CC1
InChIInChI=1S/C18H25NOS/c1-14-5-6-15(21)13-16(14)17(20)19-11-9-18(10-12-19)7-3-2-4-8-18/h5-6,13,21H,2-4,7-12H2,1H3
InChIKeyXGVJJSCMTZGJKB-UHFFFAOYSA-N
XLogP4.47
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.47
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(4-hydroxy-4-methylazepan-1-yl)-(2-methyl-5-sulfanylphenyl)methanone
CID 107408933
(2-methyl-5-sulfanylphenyl)-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone
CID 107030704
(3-methoxy-3-methylpiperidin-1-yl)-(2-methyl-5-sulfanylphenyl)methanone
CID 107396054
(2-amino-3-methylphenyl)-(3-azaspiro[5.5]undecan-3-yl)methanone
CID 62936838
8-azaspiro[4.5]decan-8-yl-(2-fluoro-5-methylphenyl)methanone
CID 63159253
8-azaspiro[4.5]decan-8-yl-(2-fluoro-4-methylphenyl)methanone
CID 79796110
3-azaspiro[5.5]undecan-3-yl-(5-bromo-4-methylthiophen-2-yl)methanone
CID 79986679
(3-aminopyrrolidin-1-yl)-(2-methyl-5-sulfanylphenyl)methanone
CID 107027847
(2-methyl-5-sulfanylphenyl)-(3,4,5-trimethylpiperazin-1-yl)methanone
CID 107036373
(2-methyl-5-sulfanylphenyl)-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone
CID 107031826
8-azaspiro[4.5]decan-8-yl-(2-hydroxyphenyl)methanone
CID 63161441
(2-chloro-5-sulfanylphenyl)-(4,4-diethylpiperidin-1-yl)methanone
CID 107029313

Frequently Asked Questions

What is the IUPAC name of 3-azaspiro[5.5]undecan-3-yl-(2-methyl-5-sulfanylphenyl)methanone?
The IUPAC name of 3-azaspiro[5.5]undecan-3-yl-(2-methyl-5-sulfanylphenyl)methanone (CID 107028893) is 3-azaspiro[5.5]undecan-3-yl-(2-methyl-5-sulfanylphenyl)methanone.
What is the SMILES notation for 3-azaspiro[5.5]undecan-3-yl-(2-methyl-5-sulfanylphenyl)methanone?
The canonical SMILES for 3-azaspiro[5.5]undecan-3-yl-(2-methyl-5-sulfanylphenyl)methanone is Cc1ccc(S)cc1C(=O)N1CCC2(CCCCC2)CC1.
What is the InChIKey of 3-azaspiro[5.5]undecan-3-yl-(2-methyl-5-sulfanylphenyl)methanone?
The InChIKey is XGVJJSCMTZGJKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NOS/c1-14-5-6-15(21)13-16(14)17(20)19-11-9-18(10-12-19)7-3-2-4-8-18/h5-6,13,21H,2-4,7-12H2,1H3.
What are the key properties of 3-azaspiro[5.5]undecan-3-yl-(2-methyl-5-sulfanylphenyl)methanone?
3-azaspiro[5.5]undecan-3-yl-(2-methyl-5-sulfanylphenyl)methanone has a molecular weight of 303.47 g/mol, XLogP of 4.47, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-azaspiro[5.5]undecan-3-yl-(2-methyl-5-sulfanylphenyl)methanone is sourced from PubChem (CID 107028893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).