(3S)-3-methyl-4-(4-methylphenyl)-1-thia-4-azaspiro[4.5]decan-2-one

C16H21NOS — CID 786885

IUPAC(3S)-3-methyl-4-(4-methylphenyl)-1-thia-4-azaspiro[4.5]decan-2-one
SMILESCc1ccc(N2[C@@H](C)C(=O)SC23CCCCC3)cc1
InChIInChI=1S/C16H21NOS/c1-12-6-8-14(9-7-12)17-13(2)15(18)19-16(17)10-4-3-5-11-16/h6-9,13H,3-5,10-11H2,1-2H3/t13-/m0/s1
InChIKeyBSKJGOWBIFRJRD-ZDUSSCGKSA-N
MW275.42 g/mol
LogP4.12
Rot. Bonds1

About (3S)-3-methyl-4-(4-methylphenyl)-1-thia-4-azaspiro[4.5]decan-2-one

(3S)-3-methyl-4-(4-methylphenyl)-1-thia-4-azaspiro[4.5]decan-2-one (PubChem CID 786885) has the molecular formula C16H21NOS and a molecular weight of 275.42 g/mol. Its IUPAC name is (3S)-3-methyl-4-(4-methylphenyl)-1-thia-4-azaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name(3S)-3-methyl-4-(4-methylphenyl)-1-thia-4-azaspiro[4.5]decan-2-one
PubChem CID786885
Molecular FormulaC16H21NOS
Molecular Weight275.42 g/mol
Exact Mass275.13
IUPAC Name(3S)-3-methyl-4-(4-methylphenyl)-1-thia-4-azaspiro[4.5]decan-2-one
SMILESCc1ccc(N2[C@@H](C)C(=O)SC23CCCCC3)cc1
InChIInChI=1S/C16H21NOS/c1-12-6-8-14(9-7-12)17-13(2)15(18)19-16(17)10-4-3-5-11-16/h6-9,13H,3-5,10-11H2,1-2H3/t13-/m0/s1
InChIKeyBSKJGOWBIFRJRD-ZDUSSCGKSA-N
XLogP4.12
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.42
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methylphenyl)-1,3-diazaspiro[4.5]decane-2,4-dione
CID 56604883
(5S)-5-methyl-1-(4-methylphenyl)imidazolidine-2,4-dione
CID 2376088
1-(4-methylphenyl)-2-thia-1,3-diazaspiro[4.5]decane
CID 91034064
(2R)-8-tert-butyl-2-methyl-4-(4-methylphenyl)-1-thia-4-azaspiro[4.5]decan-3-one
CID 26477918
(3S,8aR)-3-methyl-1-(4-methylphenyl)-3,5,6,7,8,8a-hexahydroimidazo[1,2-a]pyridin-2-one
CID 11086018
(1S,4R)-2-(4-methoxyphenyl)-11-methyl-1-(4-methylphenyl)-2,11-diazadispiro[3.0.55.24]dodecane-3,12-dione
CID 175653518
2,2,6,6-tetramethyl-1-(4-methylphenyl)piperidine
CID 11831278
3-methyl-4-pyrimidin-5-yl-1,4-diazaspiro[5.5]undecane-2,5-dione
CID 107590294
8-methyl-9-[(4-methylphenyl)methyl]-6,9-diazaspiro[4.5]decane-7,10-dione
CID 64886488
4-(4-bromophenyl)-3-methyl-1,4-diazaspiro[5.5]undecane-2,5-dione
CID 64962592
2-(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)-N-(4-methylphenyl)acetamide
CID 2701811
3-acetyl-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazaspiro[4.5]decan-4-one
CID 118370737

Frequently Asked Questions

What is the IUPAC name of (3S)-3-methyl-4-(4-methylphenyl)-1-thia-4-azaspiro[4.5]decan-2-one?
The IUPAC name of (3S)-3-methyl-4-(4-methylphenyl)-1-thia-4-azaspiro[4.5]decan-2-one (CID 786885) is (3S)-3-methyl-4-(4-methylphenyl)-1-thia-4-azaspiro[4.5]decan-2-one.
What is the SMILES notation for (3S)-3-methyl-4-(4-methylphenyl)-1-thia-4-azaspiro[4.5]decan-2-one?
The canonical SMILES for (3S)-3-methyl-4-(4-methylphenyl)-1-thia-4-azaspiro[4.5]decan-2-one is Cc1ccc(N2[C@@H](C)C(=O)SC23CCCCC3)cc1.
What is the InChIKey of (3S)-3-methyl-4-(4-methylphenyl)-1-thia-4-azaspiro[4.5]decan-2-one?
The InChIKey is BSKJGOWBIFRJRD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H21NOS/c1-12-6-8-14(9-7-12)17-13(2)15(18)19-16(17)10-4-3-5-11-16/h6-9,13H,3-5,10-11H2,1-2H3/t13-/m0/s1.
What are the key properties of (3S)-3-methyl-4-(4-methylphenyl)-1-thia-4-azaspiro[4.5]decan-2-one?
(3S)-3-methyl-4-(4-methylphenyl)-1-thia-4-azaspiro[4.5]decan-2-one has a molecular weight of 275.42 g/mol, XLogP of 4.12, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methyl-4-(4-methylphenyl)-1-thia-4-azaspiro[4.5]decan-2-one is sourced from PubChem (CID 786885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).