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

C21H22OS — CID 171943286

IUPAC(4-phenylphenyl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone
SMILESO=C(c1ccc(-c2ccccc2)cc1)C1CC2CCCC(C1)S2
InChIInChI=1S/C21H22OS/c22-21(18-13-19-7-4-8-20(14-18)23-19)17-11-9-16(10-12-17)15-5-2-1-3-6-15/h1-3,5-6,9-12,18-20H,4,7-8,13-14H2
InChIKeyOBDWSKLSQXFWKE-UHFFFAOYSA-N
MW322.47 g/mol
LogP5.60
Rot. Bonds3

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

(4-phenylphenyl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone (PubChem CID 171943286) has the molecular formula C21H22OS and a molecular weight of 322.47 g/mol. Its IUPAC name is (4-phenylphenyl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone.

Molecular Properties

Compound Name(4-phenylphenyl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone
PubChem CID171943286
Molecular FormulaC21H22OS
Molecular Weight322.47 g/mol
Exact Mass322.14
IUPAC Name(4-phenylphenyl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone
SMILESO=C(c1ccc(-c2ccccc2)cc1)C1CC2CCCC(C1)S2
InChIInChI=1S/C21H22OS/c22-21(18-13-19-7-4-8-20(14-18)23-19)17-11-9-16(10-12-17)15-5-2-1-3-6-15/h1-3,5-6,9-12,18-20H,4,7-8,13-14H2
InChIKeyOBDWSKLSQXFWKE-UHFFFAOYSA-N
XLogP5.60
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.47
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2-phenylphenyl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone
CID 171943261
cyclopentyl-(4-phenylphenyl)methanone
CID 43337740
(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)-(4-phenylphenyl)methanone
CID 171943287
(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(4-phenylphenyl)methanone
CID 171943279
(4-ethoxyphenyl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone
CID 171946948
(2-phenylphenyl)-(8-thiabicyclo[3.2.1]octan-3-yl)methanone
CID 171943252
9-thiabicyclo[3.3.1]nonan-3-yl-[4-(2,2,2-trifluoroethoxy)phenyl]methanone
CID 171942661
oxan-4-yl-(4-phenylphenyl)methanone
CID 62905640
2-methyl-5-(9-thiabicyclo[3.3.1]nonane-3-carbonyl)benzonitrile
CID 171946549
2,3-dihydro-1-benzofuran-5-yl(9-thiabicyclo[3.3.1]nonan-3-yl)methanone
CID 171945875
[3-(difluoromethoxy)phenyl]-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone
CID 171940487
(3-methoxy-4-methylphenyl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone
CID 171947071

Frequently Asked Questions

What is the IUPAC name of (4-phenylphenyl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone?
The IUPAC name of (4-phenylphenyl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone (CID 171943286) is (4-phenylphenyl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone.
What is the SMILES notation for (4-phenylphenyl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone?
The canonical SMILES for (4-phenylphenyl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone is O=C(c1ccc(-c2ccccc2)cc1)C1CC2CCCC(C1)S2.
What is the InChIKey of (4-phenylphenyl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone?
The InChIKey is OBDWSKLSQXFWKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22OS/c22-21(18-13-19-7-4-8-20(14-18)23-19)17-11-9-16(10-12-17)15-5-2-1-3-6-15/h1-3,5-6,9-12,18-20H,4,7-8,13-14H2.
What are the key properties of (4-phenylphenyl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone?
(4-phenylphenyl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone has a molecular weight of 322.47 g/mol, XLogP of 5.60, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-phenylphenyl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone is sourced from PubChem (CID 171943286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).