(3-methoxy-4-methylphenyl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone

C17H22O2S — CID 171947071

IUPAC(3-methoxy-4-methylphenyl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone
SMILESCOc1cc(C(=O)C2CC3CCCC(C2)S3)ccc1C
InChIInChI=1S/C17H22O2S/c1-11-6-7-12(10-16(11)19-2)17(18)13-8-14-4-3-5-15(9-13)20-14/h6-7,10,13-15H,3-5,8-9H2,1-2H3
InChIKeySETPGPKTXVXZFZ-UHFFFAOYSA-N
MW290.43 g/mol
LogP4.25
Rot. Bonds3

About (3-methoxy-4-methylphenyl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone

(3-methoxy-4-methylphenyl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone (PubChem CID 171947071) has the molecular formula C17H22O2S and a molecular weight of 290.43 g/mol. Its IUPAC name is (3-methoxy-4-methylphenyl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone.

Molecular Properties

Compound Name(3-methoxy-4-methylphenyl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone
PubChem CID171947071
Molecular FormulaC17H22O2S
Molecular Weight290.43 g/mol
Exact Mass290.13
IUPAC Name(3-methoxy-4-methylphenyl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone
SMILESCOc1cc(C(=O)C2CC3CCCC(C2)S3)ccc1C
InChIInChI=1S/C17H22O2S/c1-11-6-7-12(10-16(11)19-2)17(18)13-8-14-4-3-5-15(9-13)20-14/h6-7,10,13-15H,3-5,8-9H2,1-2H3
InChIKeySETPGPKTXVXZFZ-UHFFFAOYSA-N
XLogP4.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3-methoxy-4-methylphenyl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone with MolForge

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Related Compounds

2-methyl-5-(9-thiabicyclo[3.3.1]nonane-3-carbonyl)benzonitrile
CID 171946549
(4-ethylcyclohexyl)-(3-methoxy-4-methylphenyl)methanone
CID 114975950
(4-ethoxyphenyl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone
CID 171946948
(2-methoxy-4-pyridinyl)-(8-thiabicyclo[3.2.1]octan-3-yl)methanone
CID 171943402
(2-fluoro-6-methoxyphenyl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone
CID 171947293
(3-propoxyphenyl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone
CID 171940735
9H-fluoren-9-ylmethyl 3-(3-methoxy-4-methylbenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171947069
(4-methoxy-3-pyridinyl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone
CID 171943461
(4-methoxynaphthalen-1-yl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone
CID 171943186
[3-methoxy-5-(trifluoromethyl)phenyl]-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone
CID 171942736
(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(4-methoxy-3-methylphenyl)methanone
CID 171947236
(4-phenylphenyl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone
CID 171943286

Frequently Asked Questions

What is the IUPAC name of (3-methoxy-4-methylphenyl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone?
The IUPAC name of (3-methoxy-4-methylphenyl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone (CID 171947071) is (3-methoxy-4-methylphenyl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone.
What is the SMILES notation for (3-methoxy-4-methylphenyl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone?
The canonical SMILES for (3-methoxy-4-methylphenyl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone is COc1cc(C(=O)C2CC3CCCC(C2)S3)ccc1C.
What is the InChIKey of (3-methoxy-4-methylphenyl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone?
The InChIKey is SETPGPKTXVXZFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O2S/c1-11-6-7-12(10-16(11)19-2)17(18)13-8-14-4-3-5-15(9-13)20-14/h6-7,10,13-15H,3-5,8-9H2,1-2H3.
What are the key properties of (3-methoxy-4-methylphenyl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone?
(3-methoxy-4-methylphenyl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone has a molecular weight of 290.43 g/mol, XLogP of 4.25, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxy-4-methylphenyl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone is sourced from PubChem (CID 171947071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).