S-cyclohexyl 1-[6-(3,4-dihydroxyphenyl)-5-hydroxy-2-methyl-4-oxohexanoyl]azetidine-2-carbothioate

C23H31NO6S — CID 169430768

IUPACS-cyclohexyl 1-[6-(3,4-dihydroxyphenyl)-5-hydroxy-2-methyl-4-oxohexanoyl]azetidine-2-carbothioate
SMILESCC(CC(=O)C(O)Cc1ccc(O)c(O)c1)C(=O)N1CCC1C(=O)SC1CCCCC1
InChIInChI=1S/C23H31NO6S/c1-14(11-19(26)21(28)13-15-7-8-18(25)20(27)12-15)22(29)24-10-9-17(24)23(30)31-16-5-3-2-4-6-16/h7-8,12,14,16-17,21,25,27-28H,2-6,9-11,13H2,1H3
InChIKeyVVSTVWAGSHNEOU-UHFFFAOYSA-N
MW449.57 g/mol
LogP2.79
Rot. Bonds8

About S-cyclohexyl 1-[6-(3,4-dihydroxyphenyl)-5-hydroxy-2-methyl-4-oxohexanoyl]azetidine-2-carbothioate

S-cyclohexyl 1-[6-(3,4-dihydroxyphenyl)-5-hydroxy-2-methyl-4-oxohexanoyl]azetidine-2-carbothioate (PubChem CID 169430768) has the molecular formula C23H31NO6S and a molecular weight of 449.57 g/mol. Its IUPAC name is S-cyclohexyl 1-[6-(3,4-dihydroxyphenyl)-5-hydroxy-2-methyl-4-oxohexanoyl]azetidine-2-carbothioate.

Molecular Properties

Compound NameS-cyclohexyl 1-[6-(3,4-dihydroxyphenyl)-5-hydroxy-2-methyl-4-oxohexanoyl]azetidine-2-carbothioate
PubChem CID169430768
Molecular FormulaC23H31NO6S
Molecular Weight449.57 g/mol
Exact Mass449.19
IUPAC NameS-cyclohexyl 1-[6-(3,4-dihydroxyphenyl)-5-hydroxy-2-methyl-4-oxohexanoyl]azetidine-2-carbothioate
SMILESCC(CC(=O)C(O)Cc1ccc(O)c(O)c1)C(=O)N1CCC1C(=O)SC1CCCCC1
InChIInChI=1S/C23H31NO6S/c1-14(11-19(26)21(28)13-15-7-8-18(25)20(27)12-15)22(29)24-10-9-17(24)23(30)31-16-5-3-2-4-6-16/h7-8,12,14,16-17,21,25,27-28H,2-6,9-11,13H2,1H3
InChIKeyVVSTVWAGSHNEOU-UHFFFAOYSA-N
XLogP2.79
TPSA115.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.57
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

S-cyclohexyl 1-[2-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]propanoyl]pyrrolidine-2-carbothioate
CID 130441049
S-cyclohexyl 3-[2-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]propanoyl]-1,3-thiazolidine-4-carbothioate
CID 130440925
3-(3,4-dihydroxyphenyl)-N-[1-(2-formylazetidin-1-yl)-1-oxopropan-2-yl]-2-hydroxy-N-methylpropanamide
CID 131968744
3-(3,4-dihydroxyphenyl)-N-[1-[2-(3-fluoropiperidine-1-carbonyl)piperidin-1-yl]-1-oxopropan-2-yl]-2-hydroxypropanamide
CID 130434029
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]propan-1-one
CID 102780640
(2S)-N-[2-(dimethylamino)ethyl]-1-[3-[[(2R)-2-hydroxy-3-(3-hydroxy-4-methoxyphenyl)propanoyl]amino]-2-methylpropanoyl]azetidine-2-carboxamide
CID 163631383
(2S)-1-(5-amino-2-methyl-4-oxo-6-phenylhexanoyl)pyrrolidine-2-carboxylic acid;hydrochloride
CID 70520069
methyl 1-[3-(3,4-dimethoxyphenyl)-2-methylpropanoyl]piperidine-2-carboxylate
CID 112531529
(2S)-2-amino-1-(azocan-1-yl)-3-(3,4-dihydroxyphenyl)propan-1-one
CID 61148033
(2R)-1-[(2R)-2-methyl-3-naphthalen-2-ylpropanoyl]pyrrolidine-2-carboxylic acid
CID 59901710
(1-cyclohexyloxy-1-oxopropan-2-yl) 2-amino-3-(3,4-dihydroxyphenyl)propanoate
CID 68847907
(3-ethyl-1,2,2-trimethylcyclopentyl) (2S)-1-[(2S)-2-[[(2S)-3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]propanoyl]pyrrolidine-2-carboxylate
CID 131968727

Frequently Asked Questions

What is the IUPAC name of S-cyclohexyl 1-[6-(3,4-dihydroxyphenyl)-5-hydroxy-2-methyl-4-oxohexanoyl]azetidine-2-carbothioate?
The IUPAC name of S-cyclohexyl 1-[6-(3,4-dihydroxyphenyl)-5-hydroxy-2-methyl-4-oxohexanoyl]azetidine-2-carbothioate (CID 169430768) is S-cyclohexyl 1-[6-(3,4-dihydroxyphenyl)-5-hydroxy-2-methyl-4-oxohexanoyl]azetidine-2-carbothioate.
What is the SMILES notation for S-cyclohexyl 1-[6-(3,4-dihydroxyphenyl)-5-hydroxy-2-methyl-4-oxohexanoyl]azetidine-2-carbothioate?
The canonical SMILES for S-cyclohexyl 1-[6-(3,4-dihydroxyphenyl)-5-hydroxy-2-methyl-4-oxohexanoyl]azetidine-2-carbothioate is CC(CC(=O)C(O)Cc1ccc(O)c(O)c1)C(=O)N1CCC1C(=O)SC1CCCCC1.
What is the InChIKey of S-cyclohexyl 1-[6-(3,4-dihydroxyphenyl)-5-hydroxy-2-methyl-4-oxohexanoyl]azetidine-2-carbothioate?
The InChIKey is VVSTVWAGSHNEOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO6S/c1-14(11-19(26)21(28)13-15-7-8-18(25)20(27)12-15)22(29)24-10-9-17(24)23(30)31-16-5-3-2-4-6-16/h7-8,12,14,16-17,21,25,27-28H,2-6,9-11,13H2,1H3.
What are the key properties of S-cyclohexyl 1-[6-(3,4-dihydroxyphenyl)-5-hydroxy-2-methyl-4-oxohexanoyl]azetidine-2-carbothioate?
S-cyclohexyl 1-[6-(3,4-dihydroxyphenyl)-5-hydroxy-2-methyl-4-oxohexanoyl]azetidine-2-carbothioate has a molecular weight of 449.57 g/mol, XLogP of 2.79, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for S-cyclohexyl 1-[6-(3,4-dihydroxyphenyl)-5-hydroxy-2-methyl-4-oxohexanoyl]azetidine-2-carbothioate is sourced from PubChem (CID 169430768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).