4-(4-bromophenyl)-2,8-dimethyl-1-thia-4-azaspiro[4.5]decan-3-one

C16H20BrNOS — CID 17385360

IUPAC4-(4-bromophenyl)-2,8-dimethyl-1-thia-4-azaspiro[4.5]decan-3-one
SMILESCC1CCC2(CC1)SC(C)C(=O)N2c1ccc(Br)cc1
InChIInChI=1S/C16H20BrNOS/c1-11-7-9-16(10-8-11)18(15(19)12(2)20-16)14-5-3-13(17)4-6-14/h3-6,11-12H,7-10H2,1-2H3
InChIKeyBJWXLLHKONBYSW-UHFFFAOYSA-N
MW354.31 g/mol
LogP4.82
Rot. Bonds1

About 4-(4-bromophenyl)-2,8-dimethyl-1-thia-4-azaspiro[4.5]decan-3-one

4-(4-bromophenyl)-2,8-dimethyl-1-thia-4-azaspiro[4.5]decan-3-one (PubChem CID 17385360) has the molecular formula C16H20BrNOS and a molecular weight of 354.31 g/mol. Its IUPAC name is 4-(4-bromophenyl)-2,8-dimethyl-1-thia-4-azaspiro[4.5]decan-3-one.

Molecular Properties

Compound Name4-(4-bromophenyl)-2,8-dimethyl-1-thia-4-azaspiro[4.5]decan-3-one
PubChem CID17385360
Molecular FormulaC16H20BrNOS
Molecular Weight354.31 g/mol
Exact Mass353.04
IUPAC Name4-(4-bromophenyl)-2,8-dimethyl-1-thia-4-azaspiro[4.5]decan-3-one
SMILESCC1CCC2(CC1)SC(C)C(=O)N2c1ccc(Br)cc1
InChIInChI=1S/C16H20BrNOS/c1-11-7-9-16(10-8-11)18(15(19)12(2)20-16)14-5-3-13(17)4-6-14/h3-6,11-12H,7-10H2,1-2H3
InChIKeyBJWXLLHKONBYSW-UHFFFAOYSA-N
XLogP4.82
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.31
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-4-(4-bromophenyl)-2-methyl-1-thia-4-azaspiro[4.5]decan-3-one
CID 1253416
(2R)-8-tert-butyl-2-methyl-4-(4-methylphenyl)-1-thia-4-azaspiro[4.5]decan-3-one
CID 26477918
(3aS,5R,7aS)-2-(4-bromophenyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 98256328
(3S)-1-(4-bromophenyl)-3-(4-methylpiperidin-1-yl)pyrrolidine-2,5-dione
CID 1034992
1-(4-bromophenyl)-4-methylpyrrolidin-2-one
CID 76800077
5-(4-bromophenyl)-9-methyl-3-azaspiro[5.5]undecane-2,4-dione
CID 79429863
(14R)-7,14-bis(4-bromophenyl)-6,13-dimethyl-1,8-diazatricyclo[8.4.0.03,8]tetradecane-2,9-dione
CID 16758885
1-bromo-4-(4-methylcyclohexyl)benzene
CID 21137228
2,6-bis(4-bromophenyl)dispiro[2.1.25.23]nonan-4-one
CID 66551755
4-bromo-4'-methylspiro[bicyclo[4.2.0]octa-1(6),2,4-triene-8,1'-cyclohexane]-7-one
CID 129192979
5'-bromo-3-(3,4-dichlorophenyl)-5-methylspiro[1,3-thiazolidine-2,3'-1H-indole]-2',4-dione
CID 102552108
1-[(4-bromophenyl)methyl]-4-methylcyclohexan-1-ol
CID 60798328

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-2,8-dimethyl-1-thia-4-azaspiro[4.5]decan-3-one?
The IUPAC name of 4-(4-bromophenyl)-2,8-dimethyl-1-thia-4-azaspiro[4.5]decan-3-one (CID 17385360) is 4-(4-bromophenyl)-2,8-dimethyl-1-thia-4-azaspiro[4.5]decan-3-one.
What is the SMILES notation for 4-(4-bromophenyl)-2,8-dimethyl-1-thia-4-azaspiro[4.5]decan-3-one?
The canonical SMILES for 4-(4-bromophenyl)-2,8-dimethyl-1-thia-4-azaspiro[4.5]decan-3-one is CC1CCC2(CC1)SC(C)C(=O)N2c1ccc(Br)cc1.
What is the InChIKey of 4-(4-bromophenyl)-2,8-dimethyl-1-thia-4-azaspiro[4.5]decan-3-one?
The InChIKey is BJWXLLHKONBYSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNOS/c1-11-7-9-16(10-8-11)18(15(19)12(2)20-16)14-5-3-13(17)4-6-14/h3-6,11-12H,7-10H2,1-2H3.
What are the key properties of 4-(4-bromophenyl)-2,8-dimethyl-1-thia-4-azaspiro[4.5]decan-3-one?
4-(4-bromophenyl)-2,8-dimethyl-1-thia-4-azaspiro[4.5]decan-3-one has a molecular weight of 354.31 g/mol, XLogP of 4.82, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-2,8-dimethyl-1-thia-4-azaspiro[4.5]decan-3-one is sourced from PubChem (CID 17385360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).