3-[4-(2-methoxyethoxy)phenyl]-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol

C17H24O4S — CID 171963525

IUPAC3-[4-(2-methoxyethoxy)phenyl]-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol
SMILESCOCCOc1ccc(C2(O)CC3CCCC(C2)S3=O)cc1
InChIInChI=1S/C17H24O4S/c1-20-9-10-21-14-7-5-13(6-8-14)17(18)11-15-3-2-4-16(12-17)22(15)19/h5-8,15-16,18H,2-4,9-12H2,1H3
InChIKeyOQBCFZWTRNMGKN-UHFFFAOYSA-N
MW324.44 g/mol
LogP2.36
Rot. Bonds5

About 3-[4-(2-methoxyethoxy)phenyl]-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol

3-[4-(2-methoxyethoxy)phenyl]-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol (PubChem CID 171963525) has the molecular formula C17H24O4S and a molecular weight of 324.44 g/mol. Its IUPAC name is 3-[4-(2-methoxyethoxy)phenyl]-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol.

Molecular Properties

Compound Name3-[4-(2-methoxyethoxy)phenyl]-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol
PubChem CID171963525
Molecular FormulaC17H24O4S
Molecular Weight324.44 g/mol
Exact Mass324.14
IUPAC Name3-[4-(2-methoxyethoxy)phenyl]-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol
SMILESCOCCOc1ccc(C2(O)CC3CCCC(C2)S3=O)cc1
InChIInChI=1S/C17H24O4S/c1-20-9-10-21-14-7-5-13(6-8-14)17(18)11-15-3-2-4-16(12-17)22(15)19/h5-8,15-16,18H,2-4,9-12H2,1H3
InChIKeyOQBCFZWTRNMGKN-UHFFFAOYSA-N
XLogP2.36
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.44
LogP ≤ 52.36
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

3-(4-methylphenyl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol
CID 171965002
tert-butyl 3-hydroxy-3-[4-(2-methoxyethoxy)phenyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171963521
3-(3-fluoro-5-methoxyphenyl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol
CID 171961576
9-oxo-3-phenyl-9λ4-thiabicyclo[3.3.1]nonan-3-ol
CID 171951990
9-oxo-3-(4-prop-1-en-2-ylphenyl)-9λ4-thiabicyclo[3.3.1]nonan-3-ol
CID 171962087
3-(6-methoxynaphthalen-2-yl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol
CID 171957356
3-(4-methoxy-2-methylphenyl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol
CID 171961352
8-oxo-3-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-8λ4-thiabicyclo[3.2.1]octan-3-ol
CID 171953820
3-(1,3-benzoxazol-5-yl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol
CID 171959861
8-oxo-3-(3,4,5-trimethoxyphenyl)-8λ4-thiabicyclo[3.2.1]octan-3-ol
CID 171956759
3-[2-(2-methoxyphenoxy)ethyl]-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol
CID 171963550
3-(2,1,3-benzoxadiazol-5-yl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol
CID 171959886

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-methoxyethoxy)phenyl]-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol?
The IUPAC name of 3-[4-(2-methoxyethoxy)phenyl]-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol (CID 171963525) is 3-[4-(2-methoxyethoxy)phenyl]-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol.
What is the SMILES notation for 3-[4-(2-methoxyethoxy)phenyl]-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol?
The canonical SMILES for 3-[4-(2-methoxyethoxy)phenyl]-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol is COCCOc1ccc(C2(O)CC3CCCC(C2)S3=O)cc1.
What is the InChIKey of 3-[4-(2-methoxyethoxy)phenyl]-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol?
The InChIKey is OQBCFZWTRNMGKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O4S/c1-20-9-10-21-14-7-5-13(6-8-14)17(18)11-15-3-2-4-16(12-17)22(15)19/h5-8,15-16,18H,2-4,9-12H2,1H3.
What are the key properties of 3-[4-(2-methoxyethoxy)phenyl]-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol?
3-[4-(2-methoxyethoxy)phenyl]-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol has a molecular weight of 324.44 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-methoxyethoxy)phenyl]-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol is sourced from PubChem (CID 171963525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).