3-(3-methoxyphenoxy)-1-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)propan-1-one

C17H22O4S — CID 171949392

IUPAC3-(3-methoxyphenoxy)-1-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)propan-1-one
SMILESCOc1cccc(OCCC(=O)C2CC3CCC(C2)S3=O)c1
InChIInChI=1S/C17H22O4S/c1-20-13-3-2-4-14(11-13)21-8-7-17(18)12-9-15-5-6-16(10-12)22(15)19/h2-4,11-12,15-16H,5-10H2,1H3
InChIKeyLQCBUSLFEVKHFP-UHFFFAOYSA-N
MW322.43 g/mol
LogP2.72
Rot. Bonds6

About 3-(3-methoxyphenoxy)-1-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)propan-1-one

3-(3-methoxyphenoxy)-1-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)propan-1-one (PubChem CID 171949392) has the molecular formula C17H22O4S and a molecular weight of 322.43 g/mol. Its IUPAC name is 3-(3-methoxyphenoxy)-1-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)propan-1-one.

Molecular Properties

Compound Name3-(3-methoxyphenoxy)-1-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)propan-1-one
PubChem CID171949392
Molecular FormulaC17H22O4S
Molecular Weight322.43 g/mol
Exact Mass322.12
IUPAC Name3-(3-methoxyphenoxy)-1-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)propan-1-one
SMILESCOc1cccc(OCCC(=O)C2CC3CCC(C2)S3=O)c1
InChIInChI=1S/C17H22O4S/c1-20-13-3-2-4-14(11-13)21-8-7-17(18)12-9-15-5-6-16(10-12)22(15)19/h2-4,11-12,15-16H,5-10H2,1H3
InChIKeyLQCBUSLFEVKHFP-UHFFFAOYSA-N
XLogP2.72
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3-ethoxyphenyl)-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)methanone
CID 171947013
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3-[(3-methoxyphenoxy)methyl]cyclobutane-1-carboxylic acid
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N-[2-(3-methoxyphenoxy)ethyl]-N-methylacetamide
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1-cyclopropyl-4-(3-methoxyphenyl)butan-1-one
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CID 113099794
1-cycloheptyl-3-phenoxypropan-1-one
CID 82932359
1-[3-(3-methoxyphenoxy)azetidin-1-yl]-4-phenoxybutan-1-one
CID 70781209
(3S)-N-[2-(3-methoxyphenoxy)ethyl]pyrrolidine-3-carboxamide
CID 124687672
4-(3-methoxyphenoxy)-1-phenylbutan-1-one
CID 43218335
3-(3-methoxyphenoxy)-N,N-dimethylpropan-1-amine;oxalic acid
CID 2935713
N-[2-(3-methoxyphenoxy)ethyl]-3-phenoxypropanamide
CID 113099798

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxyphenoxy)-1-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)propan-1-one?
The IUPAC name of 3-(3-methoxyphenoxy)-1-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)propan-1-one (CID 171949392) is 3-(3-methoxyphenoxy)-1-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)propan-1-one.
What is the SMILES notation for 3-(3-methoxyphenoxy)-1-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)propan-1-one?
The canonical SMILES for 3-(3-methoxyphenoxy)-1-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)propan-1-one is COc1cccc(OCCC(=O)C2CC3CCC(C2)S3=O)c1.
What is the InChIKey of 3-(3-methoxyphenoxy)-1-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)propan-1-one?
The InChIKey is LQCBUSLFEVKHFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O4S/c1-20-13-3-2-4-14(11-13)21-8-7-17(18)12-9-15-5-6-16(10-12)22(15)19/h2-4,11-12,15-16H,5-10H2,1H3.
What are the key properties of 3-(3-methoxyphenoxy)-1-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)propan-1-one?
3-(3-methoxyphenoxy)-1-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)propan-1-one has a molecular weight of 322.43 g/mol, XLogP of 2.72, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxyphenoxy)-1-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)propan-1-one is sourced from PubChem (CID 171949392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).