8,8-dioxo-3-(3-phenylmethoxypropyl)-8λ6-thiabicyclo[3.2.1]octan-3-ol

C17H24O4S — CID 171963344

IUPAC8,8-dioxo-3-(3-phenylmethoxypropyl)-8λ6-thiabicyclo[3.2.1]octan-3-ol
SMILESO=S1(=O)C2CCC1CC(O)(CCCOCc1ccccc1)C2
InChIInChI=1S/C17H24O4S/c18-17(11-15-7-8-16(12-17)22(15,19)20)9-4-10-21-13-14-5-2-1-3-6-14/h1-3,5-6,15-16,18H,4,7-13H2
InChIKeyHEZSCUZRFCZULZ-UHFFFAOYSA-N
MW324.44 g/mol
LogP2.45
Rot. Bonds6

About 8,8-dioxo-3-(3-phenylmethoxypropyl)-8λ6-thiabicyclo[3.2.1]octan-3-ol

8,8-dioxo-3-(3-phenylmethoxypropyl)-8λ6-thiabicyclo[3.2.1]octan-3-ol (PubChem CID 171963344) has the molecular formula C17H24O4S and a molecular weight of 324.44 g/mol. Its IUPAC name is 8,8-dioxo-3-(3-phenylmethoxypropyl)-8λ6-thiabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name8,8-dioxo-3-(3-phenylmethoxypropyl)-8λ6-thiabicyclo[3.2.1]octan-3-ol
PubChem CID171963344
Molecular FormulaC17H24O4S
Molecular Weight324.44 g/mol
Exact Mass324.14
IUPAC Name8,8-dioxo-3-(3-phenylmethoxypropyl)-8λ6-thiabicyclo[3.2.1]octan-3-ol
SMILESO=S1(=O)C2CCC1CC(O)(CCCOCc1ccccc1)C2
InChIInChI=1S/C17H24O4S/c18-17(11-15-7-8-16(12-17)22(15,19)20)9-4-10-21-13-14-5-2-1-3-6-14/h1-3,5-6,15-16,18H,4,7-13H2
InChIKeyHEZSCUZRFCZULZ-UHFFFAOYSA-N
XLogP2.45
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.44
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

9,9-dioxo-3-(2-phenoxyethyl)-9λ6-thiabicyclo[3.3.1]nonan-3-ol
CID 171961182
9-methyl-7-(3-phenylmethoxypropyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
CID 171963355
9-benzyl-7-(3-phenylmethoxypropyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
CID 171963356
[1-(3-phenylmethoxypropyl)cyclobutyl]methanol
CID 11264817
3-[1-(bromomethyl)-3-methylcyclobutyl]propoxymethylbenzene
CID 165445921
1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-3-phenylmethoxypropan-1-one
CID 171940638
3-[1-(chloromethyl)-2-methylcyclopropyl]propoxymethylbenzene
CID 165445447
(2R)-2-methyl-2-(3-phenylmethoxypropyl)cyclohexan-1-ol
CID 131850860
benzyl N-(3-cyano-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)carbamate
CID 171936834
ethyl 1-(3-phenylmethoxypropyl)cyclopentane-1-carboxylate
CID 142267765
6-(3-phenylmethoxypropyl)-7-oxabicyclo[4.1.0]heptan-2-one
CID 11807429
2-(3-phenylmethoxypropyl)pyrrolidine-2-carboxamide
CID 173103378

Frequently Asked Questions

What is the IUPAC name of 8,8-dioxo-3-(3-phenylmethoxypropyl)-8λ6-thiabicyclo[3.2.1]octan-3-ol?
The IUPAC name of 8,8-dioxo-3-(3-phenylmethoxypropyl)-8λ6-thiabicyclo[3.2.1]octan-3-ol (CID 171963344) is 8,8-dioxo-3-(3-phenylmethoxypropyl)-8λ6-thiabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for 8,8-dioxo-3-(3-phenylmethoxypropyl)-8λ6-thiabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for 8,8-dioxo-3-(3-phenylmethoxypropyl)-8λ6-thiabicyclo[3.2.1]octan-3-ol is O=S1(=O)C2CCC1CC(O)(CCCOCc1ccccc1)C2.
What is the InChIKey of 8,8-dioxo-3-(3-phenylmethoxypropyl)-8λ6-thiabicyclo[3.2.1]octan-3-ol?
The InChIKey is HEZSCUZRFCZULZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O4S/c18-17(11-15-7-8-16(12-17)22(15,19)20)9-4-10-21-13-14-5-2-1-3-6-14/h1-3,5-6,15-16,18H,4,7-13H2.
What are the key properties of 8,8-dioxo-3-(3-phenylmethoxypropyl)-8λ6-thiabicyclo[3.2.1]octan-3-ol?
8,8-dioxo-3-(3-phenylmethoxypropyl)-8λ6-thiabicyclo[3.2.1]octan-3-ol has a molecular weight of 324.44 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8,8-dioxo-3-(3-phenylmethoxypropyl)-8λ6-thiabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 171963344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).