16-(4-methoxyphenyl)-15-thiatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene

C22H18OS — CID 102027530

IUPAC16-(4-methoxyphenyl)-15-thiatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene
SMILESCOc1ccc(C2SC3c4ccccc4C2c2ccccc23)cc1
InChIInChI=1S/C22H18OS/c1-23-15-12-10-14(11-13-15)21-20-16-6-2-4-8-18(16)22(24-21)19-9-5-3-7-17(19)20/h2-13,20-22H,1H3
InChIKeyUHBHYJUDHOFSMY-UHFFFAOYSA-N
MW330.45 g/mol
LogP5.72
Rot. Bonds2

About 16-(4-methoxyphenyl)-15-thiatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene

16-(4-methoxyphenyl)-15-thiatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene (PubChem CID 102027530) has the molecular formula C22H18OS and a molecular weight of 330.45 g/mol. Its IUPAC name is 16-(4-methoxyphenyl)-15-thiatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene.

Molecular Properties

Compound Name16-(4-methoxyphenyl)-15-thiatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene
PubChem CID102027530
Molecular FormulaC22H18OS
Molecular Weight330.45 g/mol
Exact Mass330.11
IUPAC Name16-(4-methoxyphenyl)-15-thiatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene
SMILESCOc1ccc(C2SC3c4ccccc4C2c2ccccc23)cc1
InChIInChI=1S/C22H18OS/c1-23-15-12-10-14(11-13-15)21-20-16-6-2-4-8-18(16)22(24-21)19-9-5-3-7-17(19)20/h2-13,20-22H,1H3
InChIKeyUHBHYJUDHOFSMY-UHFFFAOYSA-N
XLogP5.72
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.45
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 16-(4-methoxyphenyl)-15-thiatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene with MolForge

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Related Compounds

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(2R,3S)-2-(4-methoxyphenyl)-3-(trifluoromethyl)thiolane
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(1R)-1-(4-methoxyphenyl)-2,3-dihydro-1H-indene
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(2R,3R)-2-(2-methoxyphenyl)-3-(4-methoxyphenyl)oxirane
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(1S,2S,3S,4R)-3-ethenyl-4-(4-methoxyphenyl)-2-methyl-1,2,3,4-tetrahydronaphthalen-1-ol
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(1R,2S)-2-(4-methoxyphenyl)-4-methyl-1,2-dihydronaphthalen-1-ol
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Frequently Asked Questions

What is the IUPAC name of 16-(4-methoxyphenyl)-15-thiatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene?
The IUPAC name of 16-(4-methoxyphenyl)-15-thiatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene (CID 102027530) is 16-(4-methoxyphenyl)-15-thiatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene.
What is the SMILES notation for 16-(4-methoxyphenyl)-15-thiatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene?
The canonical SMILES for 16-(4-methoxyphenyl)-15-thiatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene is COc1ccc(C2SC3c4ccccc4C2c2ccccc23)cc1.
What is the InChIKey of 16-(4-methoxyphenyl)-15-thiatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene?
The InChIKey is UHBHYJUDHOFSMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18OS/c1-23-15-12-10-14(11-13-15)21-20-16-6-2-4-8-18(16)22(24-21)19-9-5-3-7-17(19)20/h2-13,20-22H,1H3.
What are the key properties of 16-(4-methoxyphenyl)-15-thiatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene?
16-(4-methoxyphenyl)-15-thiatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene has a molecular weight of 330.45 g/mol, XLogP of 5.72, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 16-(4-methoxyphenyl)-15-thiatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene is sourced from PubChem (CID 102027530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).