(3-methylphenyl)-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)methanone

C15H18O2S — CID 171950874

IUPAC(3-methylphenyl)-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)methanone
SMILESCc1cccc(C(=O)C2CC3CCC(C2)S3=O)c1
InChIInChI=1S/C15H18O2S/c1-10-3-2-4-11(7-10)15(16)12-8-13-5-6-14(9-12)18(13)17/h2-4,7,12-14H,5-6,8-9H2,1H3
InChIKeyLONLGSKIMRHWFP-UHFFFAOYSA-N
MW262.37 g/mol
LogP2.87
Rot. Bonds2

About (3-methylphenyl)-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)methanone

(3-methylphenyl)-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)methanone (PubChem CID 171950874) has the molecular formula C15H18O2S and a molecular weight of 262.37 g/mol. Its IUPAC name is (3-methylphenyl)-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)methanone.

Molecular Properties

Compound Name(3-methylphenyl)-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)methanone
PubChem CID171950874
Molecular FormulaC15H18O2S
Molecular Weight262.37 g/mol
Exact Mass262.10
IUPAC Name(3-methylphenyl)-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)methanone
SMILESCc1cccc(C(=O)C2CC3CCC(C2)S3=O)c1
InChIInChI=1S/C15H18O2S/c1-10-3-2-4-11(7-10)15(16)12-8-13-5-6-14(9-12)18(13)17/h2-4,7,12-14H,5-6,8-9H2,1H3
InChIKeyLONLGSKIMRHWFP-UHFFFAOYSA-N
XLogP2.87
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.37
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[3-(dimethylamino)phenyl]-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)methanone
CID 171946466
(3-ethoxyphenyl)-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)methanone
CID 171947013
(3,5-dimethylcyclohexyl)-(3-methylphenyl)methanone
CID 64728480
(5-methyl-3-pyridinyl)-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)methanone
CID 171950411
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl-(3-methylphenyl)methanone
CID 114962656
(4-methyl-2-pyridinyl)-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)methanone
CID 171950288
(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)-(3-phenylmethoxyphenyl)methanone
CID 171939107
(6-methyl-2-pyridinyl)-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)methanone
CID 171950338
(2,4-dimethylphenyl)-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone
CID 171944446
(2-methylcyclopropyl)-(3-methylphenyl)methanone
CID 65420816
1-[3-(9-oxo-9λ4-thiabicyclo[3.3.1]nonane-3-carbonyl)phenyl]cyclopropane-1-carbonitrile
CID 171948551
2-methoxy-5-(8-oxo-8λ4-thiabicyclo[3.2.1]octane-3-carbonyl)benzonitrile
CID 171939780

Frequently Asked Questions

What is the IUPAC name of (3-methylphenyl)-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)methanone?
The IUPAC name of (3-methylphenyl)-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)methanone (CID 171950874) is (3-methylphenyl)-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)methanone.
What is the SMILES notation for (3-methylphenyl)-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)methanone?
The canonical SMILES for (3-methylphenyl)-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)methanone is Cc1cccc(C(=O)C2CC3CCC(C2)S3=O)c1.
What is the InChIKey of (3-methylphenyl)-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)methanone?
The InChIKey is LONLGSKIMRHWFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O2S/c1-10-3-2-4-11(7-10)15(16)12-8-13-5-6-14(9-12)18(13)17/h2-4,7,12-14H,5-6,8-9H2,1H3.
What are the key properties of (3-methylphenyl)-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)methanone?
(3-methylphenyl)-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)methanone has a molecular weight of 262.37 g/mol, XLogP of 2.87, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylphenyl)-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)methanone is sourced from PubChem (CID 171950874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).