3,10-dithiatetracyclo[10.6.6.013,18.019,24]tetracosa-1(18),12,14,16,19,21,23-heptaene

C22H24S2 — CID 15569919

IUPAC3,10-dithiatetracyclo[10.6.6.013,18.019,24]tetracosa-1(18),12,14,16,19,21,23-heptaene
SMILESc1ccc2c3c4ccccc4c(c2c1)CSCCCCCCSC3
InChIInChI=1S/C22H24S2/c1-2-8-14-24-16-22-19-11-5-3-9-17(19)21(15-23-13-7-1)18-10-4-6-12-20(18)22/h3-6,9-12H,1-2,7-8,13-16H2
InChIKeyZJDRHBRDVGSTIH-UHFFFAOYSA-N
MW352.57 g/mol
LogP7.03
Rot. Bonds

About 3,10-dithiatetracyclo[10.6.6.013,18.019,24]tetracosa-1(18),12,14,16,19,21,23-heptaene

3,10-dithiatetracyclo[10.6.6.013,18.019,24]tetracosa-1(18),12,14,16,19,21,23-heptaene (PubChem CID 15569919) has the molecular formula C22H24S2 and a molecular weight of 352.57 g/mol. Its IUPAC name is 3,10-dithiatetracyclo[10.6.6.013,18.019,24]tetracosa-1(18),12,14,16,19,21,23-heptaene.

Molecular Properties

Compound Name3,10-dithiatetracyclo[10.6.6.013,18.019,24]tetracosa-1(18),12,14,16,19,21,23-heptaene
PubChem CID15569919
Molecular FormulaC22H24S2
Molecular Weight352.57 g/mol
Exact Mass352.13
IUPAC Name3,10-dithiatetracyclo[10.6.6.013,18.019,24]tetracosa-1(18),12,14,16,19,21,23-heptaene
SMILESc1ccc2c3c4ccccc4c(c2c1)CSCCCCCCSC3
InChIInChI=1S/C22H24S2/c1-2-8-14-24-16-22-19-11-5-3-9-17(19)21(15-23-13-7-1)18-10-4-6-12-20(18)22/h3-6,9-12H,1-2,7-8,13-16H2
InChIKeyZJDRHBRDVGSTIH-UHFFFAOYSA-N
XLogP7.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.57
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,10-dithiatetracyclo[10.6.6.013,18.019,24]tetracosa-1(18),12,14,16,19,21,23-heptaene?
The IUPAC name of 3,10-dithiatetracyclo[10.6.6.013,18.019,24]tetracosa-1(18),12,14,16,19,21,23-heptaene (CID 15569919) is 3,10-dithiatetracyclo[10.6.6.013,18.019,24]tetracosa-1(18),12,14,16,19,21,23-heptaene.
What is the SMILES notation for 3,10-dithiatetracyclo[10.6.6.013,18.019,24]tetracosa-1(18),12,14,16,19,21,23-heptaene?
The canonical SMILES for 3,10-dithiatetracyclo[10.6.6.013,18.019,24]tetracosa-1(18),12,14,16,19,21,23-heptaene is c1ccc2c3c4ccccc4c(c2c1)CSCCCCCCSC3.
What is the InChIKey of 3,10-dithiatetracyclo[10.6.6.013,18.019,24]tetracosa-1(18),12,14,16,19,21,23-heptaene?
The InChIKey is ZJDRHBRDVGSTIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24S2/c1-2-8-14-24-16-22-19-11-5-3-9-17(19)21(15-23-13-7-1)18-10-4-6-12-20(18)22/h3-6,9-12H,1-2,7-8,13-16H2.
What are the key properties of 3,10-dithiatetracyclo[10.6.6.013,18.019,24]tetracosa-1(18),12,14,16,19,21,23-heptaene?
3,10-dithiatetracyclo[10.6.6.013,18.019,24]tetracosa-1(18),12,14,16,19,21,23-heptaene has a molecular weight of 352.57 g/mol, XLogP of 7.03, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,10-dithiatetracyclo[10.6.6.013,18.019,24]tetracosa-1(18),12,14,16,19,21,23-heptaene is sourced from PubChem (CID 15569919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).