2-[(8R,10S)-8-methyl-9-(4-methylphenyl)sulfonyl-1,5-dithia-9-azaspiro[5.5]undecan-10-yl]acetaldehyde

C18H25NO3S3 — CID 51051105

IUPAC2-[(8R,10S)-8-methyl-9-(4-methylphenyl)sulfonyl-1,5-dithia-9-azaspiro[5.5]undecan-10-yl]acetaldehyde
SMILESCc1ccc(S(=O)(=O)N2[C@@H](CC=O)CC3(C[C@H]2C)SCCCS3)cc1
InChIInChI=1S/C18H25NO3S3/c1-14-4-6-17(7-5-14)25(21,22)19-15(2)12-18(13-16(19)8-9-20)23-10-3-11-24-18/h4-7,9,15-16H,3,8,10-13H2,1-2H3/t15-,16+/m1/s1
InChIKeyACQMZGXFMRWLJG-CVEARBPZSA-N
MW399.60 g/mol
LogP3.69
Rot. Bonds4

About 2-[(8R,10S)-8-methyl-9-(4-methylphenyl)sulfonyl-1,5-dithia-9-azaspiro[5.5]undecan-10-yl]acetaldehyde

2-[(8R,10S)-8-methyl-9-(4-methylphenyl)sulfonyl-1,5-dithia-9-azaspiro[5.5]undecan-10-yl]acetaldehyde (PubChem CID 51051105) has the molecular formula C18H25NO3S3 and a molecular weight of 399.60 g/mol. Its IUPAC name is 2-[(8R,10S)-8-methyl-9-(4-methylphenyl)sulfonyl-1,5-dithia-9-azaspiro[5.5]undecan-10-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(8R,10S)-8-methyl-9-(4-methylphenyl)sulfonyl-1,5-dithia-9-azaspiro[5.5]undecan-10-yl]acetaldehyde
PubChem CID51051105
Molecular FormulaC18H25NO3S3
Molecular Weight399.60 g/mol
Exact Mass399.10
IUPAC Name2-[(8R,10S)-8-methyl-9-(4-methylphenyl)sulfonyl-1,5-dithia-9-azaspiro[5.5]undecan-10-yl]acetaldehyde
SMILESCc1ccc(S(=O)(=O)N2[C@@H](CC=O)CC3(C[C@H]2C)SCCCS3)cc1
InChIInChI=1S/C18H25NO3S3/c1-14-4-6-17(7-5-14)25(21,22)19-15(2)12-18(13-16(19)8-9-20)23-10-3-11-24-18/h4-7,9,15-16H,3,8,10-13H2,1-2H3/t15-,16+/m1/s1
InChIKeyACQMZGXFMRWLJG-CVEARBPZSA-N
XLogP3.69
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.60
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(2S,5R)-1-(4-methylphenyl)sulfonyl-5-propan-2-ylpyrrolidin-2-yl]acetaldehyde
CID 134833469
1-[8,10-bis-(4-methylphenyl)sulfonyl-1,5-dithia-8,10-diazaspiro[5.5]undecan-9-yl]ethanone
CID 59079718
2,3-dimethyl-1-(4-methylphenyl)sulfonylaziridine
CID 11218386
3,6,9-tris-(4-methylphenyl)sulfonyl-3,6,9-triazatetracyclo[6.1.0.02,4.05,7]nonane
CID 12599628
(2S,5S)-1,4-bis-(4-methylphenyl)sulfonyl-2,5-bis(2-methylpropyl)piperazine
CID 162409644
(2S)-2-methyl-3-(4-methylphenyl)sulfonyl-1,3-thiazolidine
CID 852148
[(2R,6S)-1-(4-methylphenyl)sulfonyl-6-[(4-methylphenyl)sulfonyloxymethyl]piperidin-2-yl]methyl 4-methylbenzenesulfonate
CID 10919139
(1R,2R,3R,4S,6S)-3-methyl-10-(4-methylphenyl)sulfonyl-10-azatricyclo[4.3.1.02,4]decan-4-ol
CID 10980184
2-[(4S)-3-(4-methylphenyl)sulfonyl-5-oxo-1,3-oxazolidin-4-yl]acetaldehyde
CID 54466783
2-[3-(4-methylphenyl)sulfonyl-5-oxo-1,3-oxazolidin-4-yl]acetaldehyde
CID 19742155
(1S,6R)-2-(4-methylphenyl)sulfonyl-2-azabicyclo[4.1.0]heptane-1-carbaldehyde
CID 135009638
4-(4-methylphenyl)sulfonylthiomorpholine
CID 4068383

Frequently Asked Questions

What is the IUPAC name of 2-[(8R,10S)-8-methyl-9-(4-methylphenyl)sulfonyl-1,5-dithia-9-azaspiro[5.5]undecan-10-yl]acetaldehyde?
The IUPAC name of 2-[(8R,10S)-8-methyl-9-(4-methylphenyl)sulfonyl-1,5-dithia-9-azaspiro[5.5]undecan-10-yl]acetaldehyde (CID 51051105) is 2-[(8R,10S)-8-methyl-9-(4-methylphenyl)sulfonyl-1,5-dithia-9-azaspiro[5.5]undecan-10-yl]acetaldehyde.
What is the SMILES notation for 2-[(8R,10S)-8-methyl-9-(4-methylphenyl)sulfonyl-1,5-dithia-9-azaspiro[5.5]undecan-10-yl]acetaldehyde?
The canonical SMILES for 2-[(8R,10S)-8-methyl-9-(4-methylphenyl)sulfonyl-1,5-dithia-9-azaspiro[5.5]undecan-10-yl]acetaldehyde is Cc1ccc(S(=O)(=O)N2[C@@H](CC=O)CC3(C[C@H]2C)SCCCS3)cc1.
What is the InChIKey of 2-[(8R,10S)-8-methyl-9-(4-methylphenyl)sulfonyl-1,5-dithia-9-azaspiro[5.5]undecan-10-yl]acetaldehyde?
The InChIKey is ACQMZGXFMRWLJG-CVEARBPZSA-N. The full InChI is InChI=1S/C18H25NO3S3/c1-14-4-6-17(7-5-14)25(21,22)19-15(2)12-18(13-16(19)8-9-20)23-10-3-11-24-18/h4-7,9,15-16H,3,8,10-13H2,1-2H3/t15-,16+/m1/s1.
What are the key properties of 2-[(8R,10S)-8-methyl-9-(4-methylphenyl)sulfonyl-1,5-dithia-9-azaspiro[5.5]undecan-10-yl]acetaldehyde?
2-[(8R,10S)-8-methyl-9-(4-methylphenyl)sulfonyl-1,5-dithia-9-azaspiro[5.5]undecan-10-yl]acetaldehyde has a molecular weight of 399.60 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8R,10S)-8-methyl-9-(4-methylphenyl)sulfonyl-1,5-dithia-9-azaspiro[5.5]undecan-10-yl]acetaldehyde is sourced from PubChem (CID 51051105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).