(2-methylphenyl)-(1-thia-4-aza-8-azoniaspiro[4.5]decan-4-yl)methanone

C15H21N2OS+ — CID 7231250

IUPAC(2-methylphenyl)-(1-thia-4-aza-8-azoniaspiro[4.5]decan-4-yl)methanone
SMILESCc1ccccc1C(=O)N1CCSC12CC[NH2+]CC2
InChIInChI=1S/C15H20N2OS/c1-12-4-2-3-5-13(12)14(18)17-10-11-19-15(17)6-8-16-9-7-15/h2-5,16H,6-11H2,1H3/p+1
InChIKeyGLJQMGAOUOCOAQ-UHFFFAOYSA-O
MW277.41 g/mol
LogP1.24
Rot. Bonds1

About (2-methylphenyl)-(1-thia-4-aza-8-azoniaspiro[4.5]decan-4-yl)methanone

(2-methylphenyl)-(1-thia-4-aza-8-azoniaspiro[4.5]decan-4-yl)methanone (PubChem CID 7231250) has the molecular formula C15H21N2OS+ and a molecular weight of 277.41 g/mol. Its IUPAC name is (2-methylphenyl)-(1-thia-4-aza-8-azoniaspiro[4.5]decan-4-yl)methanone.

Molecular Properties

Compound Name(2-methylphenyl)-(1-thia-4-aza-8-azoniaspiro[4.5]decan-4-yl)methanone
PubChem CID7231250
Molecular FormulaC15H21N2OS+
Molecular Weight277.41 g/mol
Exact Mass277.14
IUPAC Name(2-methylphenyl)-(1-thia-4-aza-8-azoniaspiro[4.5]decan-4-yl)methanone
SMILESCc1ccccc1C(=O)N1CCSC12CC[NH2+]CC2
InChIInChI=1S/C15H20N2OS/c1-12-4-2-3-5-13(12)14(18)17-10-11-19-15(17)6-8-16-9-7-15/h2-5,16H,6-11H2,1H3/p+1
InChIKeyGLJQMGAOUOCOAQ-UHFFFAOYSA-O
XLogP1.24
TPSA36.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2,2-dimethyl-1-[4-(2-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]propan-1-one
CID 3248136
[4-(2-chlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-(2-methylphenyl)methanone
CID 42773822
1-[4-(2-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-2-phenylethanone
CID 42774000
3-chloro-1-[4-(2-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]propan-1-one
CID 42774013
(4-fluorophenyl)-(1-thia-4-aza-8-azoniaspiro[4.5]decan-4-yl)methanone
CID 7235012
1-[4-(2-fluorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-2-methylpropan-1-one
CID 4239767
N-(3,4-dimethylphenyl)-4-(2-fluorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 4237278
(2S)-1'-[(2-chlorophenyl)methyl]-5'-methyl-3-(2-methylbenzoyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 93186439
[4-(2-fluorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-(3-fluorophenyl)methanone
CID 42773844
(2,4-dichlorophenyl)-[8-(2-methoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]methanone
CID 5218156
4-(2-chlorobenzoyl)-N-(4-methoxyphenyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 42773878
1-[4-(2-chlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-2-ethylhexan-1-one
CID 3347521

Frequently Asked Questions

What is the IUPAC name of (2-methylphenyl)-(1-thia-4-aza-8-azoniaspiro[4.5]decan-4-yl)methanone?
The IUPAC name of (2-methylphenyl)-(1-thia-4-aza-8-azoniaspiro[4.5]decan-4-yl)methanone (CID 7231250) is (2-methylphenyl)-(1-thia-4-aza-8-azoniaspiro[4.5]decan-4-yl)methanone.
What is the SMILES notation for (2-methylphenyl)-(1-thia-4-aza-8-azoniaspiro[4.5]decan-4-yl)methanone?
The canonical SMILES for (2-methylphenyl)-(1-thia-4-aza-8-azoniaspiro[4.5]decan-4-yl)methanone is Cc1ccccc1C(=O)N1CCSC12CC[NH2+]CC2.
What is the InChIKey of (2-methylphenyl)-(1-thia-4-aza-8-azoniaspiro[4.5]decan-4-yl)methanone?
The InChIKey is GLJQMGAOUOCOAQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H20N2OS/c1-12-4-2-3-5-13(12)14(18)17-10-11-19-15(17)6-8-16-9-7-15/h2-5,16H,6-11H2,1H3/p+1.
What are the key properties of (2-methylphenyl)-(1-thia-4-aza-8-azoniaspiro[4.5]decan-4-yl)methanone?
(2-methylphenyl)-(1-thia-4-aza-8-azoniaspiro[4.5]decan-4-yl)methanone has a molecular weight of 277.41 g/mol, XLogP of 1.24, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylphenyl)-(1-thia-4-aza-8-azoniaspiro[4.5]decan-4-yl)methanone is sourced from PubChem (CID 7231250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).