(4-methoxynaphthalen-1-yl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone

C20H22O2S — CID 171943186

IUPAC(4-methoxynaphthalen-1-yl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone
SMILESCOc1ccc(C(=O)C2CC3CCCC(C2)S3)c2ccccc12
InChIInChI=1S/C20H22O2S/c1-22-19-10-9-18(16-7-2-3-8-17(16)19)20(21)13-11-14-5-4-6-15(12-13)23-14/h2-3,7-10,13-15H,4-6,11-12H2,1H3
InChIKeyDLRARHSYXRQERE-UHFFFAOYSA-N
MW326.46 g/mol
LogP5.10
Rot. Bonds3

About (4-methoxynaphthalen-1-yl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone

(4-methoxynaphthalen-1-yl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone (PubChem CID 171943186) has the molecular formula C20H22O2S and a molecular weight of 326.46 g/mol. Its IUPAC name is (4-methoxynaphthalen-1-yl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone.

Molecular Properties

Compound Name(4-methoxynaphthalen-1-yl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone
PubChem CID171943186
Molecular FormulaC20H22O2S
Molecular Weight326.46 g/mol
Exact Mass326.13
IUPAC Name(4-methoxynaphthalen-1-yl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone
SMILESCOc1ccc(C(=O)C2CC3CCCC(C2)S3)c2ccccc12
InChIInChI=1S/C20H22O2S/c1-22-19-10-9-18(16-7-2-3-8-17(16)19)20(21)13-11-14-5-4-6-15(12-13)23-14/h2-3,7-10,13-15H,4-6,11-12H2,1H3
InChIKeyDLRARHSYXRQERE-UHFFFAOYSA-N
XLogP5.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.46
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

8-azabicyclo[3.2.1]octan-3-yl-(4-methoxynaphthalen-1-yl)methanone
CID 171943170
(4-methoxy-3-pyridinyl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone
CID 171943461
(4-methoxynaphthalen-1-yl)-(2-methylcyclopropyl)methanone
CID 43340021
(2-fluoro-6-methoxyphenyl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone
CID 171947293
(4-methoxynaphthalen-1-yl)-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)methanone
CID 171943190
(3-methoxy-4-methylphenyl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone
CID 171947071
9-thiabicyclo[3.3.1]nonan-3-yl-[2-(trifluoromethoxy)phenyl]methanone
CID 171949300
(2-phenylphenyl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone
CID 171943261
9-thiabicyclo[3.3.1]nonan-3-yl-[2-(trifluoromethyl)phenyl]methanone
CID 171941524
N-cyclopropyl-4-methoxynaphthalene-1-carboxamide
CID 27537333
cyclohexyl-(2,3-dimethoxyphenyl)methanone
CID 105076806
cyclopentyl-(2,4-dimethoxy-3-methylphenyl)methanone
CID 82296372

Frequently Asked Questions

What is the IUPAC name of (4-methoxynaphthalen-1-yl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone?
The IUPAC name of (4-methoxynaphthalen-1-yl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone (CID 171943186) is (4-methoxynaphthalen-1-yl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone.
What is the SMILES notation for (4-methoxynaphthalen-1-yl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone?
The canonical SMILES for (4-methoxynaphthalen-1-yl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone is COc1ccc(C(=O)C2CC3CCCC(C2)S3)c2ccccc12.
What is the InChIKey of (4-methoxynaphthalen-1-yl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone?
The InChIKey is DLRARHSYXRQERE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O2S/c1-22-19-10-9-18(16-7-2-3-8-17(16)19)20(21)13-11-14-5-4-6-15(12-13)23-14/h2-3,7-10,13-15H,4-6,11-12H2,1H3.
What are the key properties of (4-methoxynaphthalen-1-yl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone?
(4-methoxynaphthalen-1-yl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone has a molecular weight of 326.46 g/mol, XLogP of 5.10, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxynaphthalen-1-yl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone is sourced from PubChem (CID 171943186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).