(2-phenylphenyl)-(8-thiabicyclo[3.2.1]octan-3-yl)methanone

C20H20OS — CID 171943252

IUPAC(2-phenylphenyl)-(8-thiabicyclo[3.2.1]octan-3-yl)methanone
SMILESO=C(c1ccccc1-c1ccccc1)C1CC2CCC(C1)S2
InChIInChI=1S/C20H20OS/c21-20(15-12-16-10-11-17(13-15)22-16)19-9-5-4-8-18(19)14-6-2-1-3-7-14/h1-9,15-17H,10-13H2
InChIKeyDNFHLMUCIUHLSH-UHFFFAOYSA-N
MW308.45 g/mol
LogP5.21
Rot. Bonds3

About (2-phenylphenyl)-(8-thiabicyclo[3.2.1]octan-3-yl)methanone

(2-phenylphenyl)-(8-thiabicyclo[3.2.1]octan-3-yl)methanone (PubChem CID 171943252) has the molecular formula C20H20OS and a molecular weight of 308.45 g/mol. Its IUPAC name is (2-phenylphenyl)-(8-thiabicyclo[3.2.1]octan-3-yl)methanone.

Molecular Properties

Compound Name(2-phenylphenyl)-(8-thiabicyclo[3.2.1]octan-3-yl)methanone
PubChem CID171943252
Molecular FormulaC20H20OS
Molecular Weight308.45 g/mol
Exact Mass308.12
IUPAC Name(2-phenylphenyl)-(8-thiabicyclo[3.2.1]octan-3-yl)methanone
SMILESO=C(c1ccccc1-c1ccccc1)C1CC2CCC(C1)S2
InChIInChI=1S/C20H20OS/c21-20(15-12-16-10-11-17(13-15)22-16)19-9-5-4-8-18(19)14-6-2-1-3-7-14/h1-9,15-17H,10-13H2
InChIKeyDNFHLMUCIUHLSH-UHFFFAOYSA-N
XLogP5.21
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.45
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2-phenylphenyl)-(8-thiabicyclo[3.2.1]octan-3-yl)methanone?
The IUPAC name of (2-phenylphenyl)-(8-thiabicyclo[3.2.1]octan-3-yl)methanone (CID 171943252) is (2-phenylphenyl)-(8-thiabicyclo[3.2.1]octan-3-yl)methanone.
What is the SMILES notation for (2-phenylphenyl)-(8-thiabicyclo[3.2.1]octan-3-yl)methanone?
The canonical SMILES for (2-phenylphenyl)-(8-thiabicyclo[3.2.1]octan-3-yl)methanone is O=C(c1ccccc1-c1ccccc1)C1CC2CCC(C1)S2.
What is the InChIKey of (2-phenylphenyl)-(8-thiabicyclo[3.2.1]octan-3-yl)methanone?
The InChIKey is DNFHLMUCIUHLSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20OS/c21-20(15-12-16-10-11-17(13-15)22-16)19-9-5-4-8-18(19)14-6-2-1-3-7-14/h1-9,15-17H,10-13H2.
What are the key properties of (2-phenylphenyl)-(8-thiabicyclo[3.2.1]octan-3-yl)methanone?
(2-phenylphenyl)-(8-thiabicyclo[3.2.1]octan-3-yl)methanone has a molecular weight of 308.45 g/mol, XLogP of 5.21, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-phenylphenyl)-(8-thiabicyclo[3.2.1]octan-3-yl)methanone is sourced from PubChem (CID 171943252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).