12λ6,15λ6-dithiapentacyclo[14.8.0.02,11.03,8.019,24]tetracosa-1(16),2(11),3,5,7,9,13,17,19,21,23-undecaene 12,12,15,15-tetraoxide

C22H14O4S2 — CID 4866737

IUPAC12λ6,15λ6-dithiapentacyclo[14.8.0.02,11.03,8.019,24]tetracosa-1(16),2(11),3,5,7,9,13,17,19,21,23-undecaene 12,12,15,15-tetraoxide
SMILESO=S1(=O)C=CS(=O)(=O)c2ccc3ccccc3c2-c2c1ccc1ccccc21
InChIInChI=1S/C22H14O4S2/c23-27(24)13-14-28(25,26)20-12-10-16-6-2-4-8-18(16)22(20)21-17-7-3-1-5-15(17)9-11-19(21)27/h1-14H
InChIKeyBVTJAVNOGFHDIO-UHFFFAOYSA-N
MW406.48 g/mol
LogP4.69
Rot. Bonds

About 12λ6,15λ6-dithiapentacyclo[14.8.0.02,11.03,8.019,24]tetracosa-1(16),2(11),3,5,7,9,13,17,19,21,23-undecaene 12,12,15,15-tetraoxide

12λ6,15λ6-dithiapentacyclo[14.8.0.02,11.03,8.019,24]tetracosa-1(16),2(11),3,5,7,9,13,17,19,21,23-undecaene 12,12,15,15-tetraoxide (PubChem CID 4866737) has the molecular formula C22H14O4S2 and a molecular weight of 406.48 g/mol. Its IUPAC name is 12λ6,15λ6-dithiapentacyclo[14.8.0.02,11.03,8.019,24]tetracosa-1(16),2(11),3,5,7,9,13,17,19,21,23-undecaene 12,12,15,15-tetraoxide.

Molecular Properties

Compound Name12λ6,15λ6-dithiapentacyclo[14.8.0.02,11.03,8.019,24]tetracosa-1(16),2(11),3,5,7,9,13,17,19,21,23-undecaene 12,12,15,15-tetraoxide
PubChem CID4866737
Molecular FormulaC22H14O4S2
Molecular Weight406.48 g/mol
Exact Mass406.03
IUPAC Name12λ6,15λ6-dithiapentacyclo[14.8.0.02,11.03,8.019,24]tetracosa-1(16),2(11),3,5,7,9,13,17,19,21,23-undecaene 12,12,15,15-tetraoxide
SMILESO=S1(=O)C=CS(=O)(=O)c2ccc3ccccc3c2-c2c1ccc1ccccc21
InChIInChI=1S/C22H14O4S2/c23-27(24)13-14-28(25,26)20-12-10-16-6-2-4-8-18(16)22(20)21-17-7-3-1-5-15(17)9-11-19(21)27/h1-14H
InChIKeyBVTJAVNOGFHDIO-UHFFFAOYSA-N
XLogP4.69
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 12λ6,15λ6-dithiapentacyclo[14.8.0.02,11.03,8.019,24]tetracosa-1(16),2(11),3,5,7,9,13,17,19,21,23-undecaene 12,12,15,15-tetraoxide with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 12λ6,15λ6-dithiapentacyclo[14.8.0.02,11.03,8.019,24]tetracosa-1(16),2(11),3,5,7,9,13,17,19,21,23-undecaene 12,12,15,15-tetraoxide?
The IUPAC name of 12λ6,15λ6-dithiapentacyclo[14.8.0.02,11.03,8.019,24]tetracosa-1(16),2(11),3,5,7,9,13,17,19,21,23-undecaene 12,12,15,15-tetraoxide (CID 4866737) is 12λ6,15λ6-dithiapentacyclo[14.8.0.02,11.03,8.019,24]tetracosa-1(16),2(11),3,5,7,9,13,17,19,21,23-undecaene 12,12,15,15-tetraoxide.
What is the SMILES notation for 12λ6,15λ6-dithiapentacyclo[14.8.0.02,11.03,8.019,24]tetracosa-1(16),2(11),3,5,7,9,13,17,19,21,23-undecaene 12,12,15,15-tetraoxide?
The canonical SMILES for 12λ6,15λ6-dithiapentacyclo[14.8.0.02,11.03,8.019,24]tetracosa-1(16),2(11),3,5,7,9,13,17,19,21,23-undecaene 12,12,15,15-tetraoxide is O=S1(=O)C=CS(=O)(=O)c2ccc3ccccc3c2-c2c1ccc1ccccc21.
What is the InChIKey of 12λ6,15λ6-dithiapentacyclo[14.8.0.02,11.03,8.019,24]tetracosa-1(16),2(11),3,5,7,9,13,17,19,21,23-undecaene 12,12,15,15-tetraoxide?
The InChIKey is BVTJAVNOGFHDIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14O4S2/c23-27(24)13-14-28(25,26)20-12-10-16-6-2-4-8-18(16)22(20)21-17-7-3-1-5-15(17)9-11-19(21)27/h1-14H.
What are the key properties of 12λ6,15λ6-dithiapentacyclo[14.8.0.02,11.03,8.019,24]tetracosa-1(16),2(11),3,5,7,9,13,17,19,21,23-undecaene 12,12,15,15-tetraoxide?
12λ6,15λ6-dithiapentacyclo[14.8.0.02,11.03,8.019,24]tetracosa-1(16),2(11),3,5,7,9,13,17,19,21,23-undecaene 12,12,15,15-tetraoxide has a molecular weight of 406.48 g/mol, XLogP of 4.69, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12λ6,15λ6-dithiapentacyclo[14.8.0.02,11.03,8.019,24]tetracosa-1(16),2(11),3,5,7,9,13,17,19,21,23-undecaene 12,12,15,15-tetraoxide is sourced from PubChem (CID 4866737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).