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

C21H22OS — CID 171943261

IUPAC(2-phenylphenyl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone
SMILESO=C(c1ccccc1-c1ccccc1)C1CC2CCCC(C1)S2
InChIInChI=1S/C21H22OS/c22-21(16-13-17-9-6-10-18(14-16)23-17)20-12-5-4-11-19(20)15-7-2-1-3-8-15/h1-5,7-8,11-12,16-18H,6,9-10,13-14H2
InChIKeyFTRYZRKHKKMYFC-UHFFFAOYSA-N
MW322.47 g/mol
LogP5.60
Rot. Bonds3

About (2-phenylphenyl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone

(2-phenylphenyl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone (PubChem CID 171943261) has the molecular formula C21H22OS and a molecular weight of 322.47 g/mol. Its IUPAC name is (2-phenylphenyl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone.

Molecular Properties

Compound Name(2-phenylphenyl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone
PubChem CID171943261
Molecular FormulaC21H22OS
Molecular Weight322.47 g/mol
Exact Mass322.14
IUPAC Name(2-phenylphenyl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone
SMILESO=C(c1ccccc1-c1ccccc1)C1CC2CCCC(C1)S2
InChIInChI=1S/C21H22OS/c22-21(16-13-17-9-6-10-18(14-16)23-17)20-12-5-4-11-19(20)15-7-2-1-3-8-15/h1-5,7-8,11-12,16-18H,6,9-10,13-14H2
InChIKeyFTRYZRKHKKMYFC-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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Frequently Asked Questions

What is the IUPAC name of (2-phenylphenyl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone?
The IUPAC name of (2-phenylphenyl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone (CID 171943261) is (2-phenylphenyl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone.
What is the SMILES notation for (2-phenylphenyl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone?
The canonical SMILES for (2-phenylphenyl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone is O=C(c1ccccc1-c1ccccc1)C1CC2CCCC(C1)S2.
What is the InChIKey of (2-phenylphenyl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone?
The InChIKey is FTRYZRKHKKMYFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22OS/c22-21(16-13-17-9-6-10-18(14-16)23-17)20-12-5-4-11-19(20)15-7-2-1-3-8-15/h1-5,7-8,11-12,16-18H,6,9-10,13-14H2.
What are the key properties of (2-phenylphenyl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone?
(2-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 (2-phenylphenyl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone is sourced from PubChem (CID 171943261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).