16-thiaoctacyclo[15.12.0.02,15.03,8.04,28.09,14.018,23.024,29]nonacosa-1(17),2(15),3(8),4,6,9,11,13,18,20,22,24(29),25,27-tetradecaene

C28H14S — CID 633386

IUPAC16-thiaoctacyclo[15.12.0.02,15.03,8.04,28.09,14.018,23.024,29]nonacosa-1(17),2(15),3(8),4,6,9,11,13,18,20,22,24(29),25,27-tetradecaene
SMILESc1ccc2c(c1)c1cccc3c4cccc5c6ccccc6c6sc2c(c13)c6c54
InChIInChI=1S/C28H14S/c1-3-9-21-15(7-1)17-11-5-13-19-20-14-6-12-18-16-8-2-4-10-22(16)28-26(24(18)20)25(23(17)19)27(21)29-28/h1-14H
InChIKeyXGBPPZOOIHXSTA-UHFFFAOYSA-N
MW382.49 g/mol
LogP8.70
Rot. Bonds

About 16-thiaoctacyclo[15.12.0.02,15.03,8.04,28.09,14.018,23.024,29]nonacosa-1(17),2(15),3(8),4,6,9,11,13,18,20,22,24(29),25,27-tetradecaene

16-thiaoctacyclo[15.12.0.02,15.03,8.04,28.09,14.018,23.024,29]nonacosa-1(17),2(15),3(8),4,6,9,11,13,18,20,22,24(29),25,27-tetradecaene (PubChem CID 633386) has the molecular formula C28H14S and a molecular weight of 382.49 g/mol. Its IUPAC name is 16-thiaoctacyclo[15.12.0.02,15.03,8.04,28.09,14.018,23.024,29]nonacosa-1(17),2(15),3(8),4,6,9,11,13,18,20,22,24(29),25,27-tetradecaene.

Molecular Properties

Compound Name16-thiaoctacyclo[15.12.0.02,15.03,8.04,28.09,14.018,23.024,29]nonacosa-1(17),2(15),3(8),4,6,9,11,13,18,20,22,24(29),25,27-tetradecaene
PubChem CID633386
Molecular FormulaC28H14S
Molecular Weight382.49 g/mol
Exact Mass382.08
IUPAC Name16-thiaoctacyclo[15.12.0.02,15.03,8.04,28.09,14.018,23.024,29]nonacosa-1(17),2(15),3(8),4,6,9,11,13,18,20,22,24(29),25,27-tetradecaene
SMILESc1ccc2c(c1)c1cccc3c4cccc5c6ccccc6c6sc2c(c13)c6c54
InChIInChI=1S/C28H14S/c1-3-9-21-15(7-1)17-11-5-13-19-20-14-6-12-18-16-8-2-4-10-22(16)28-26(24(18)20)25(23(17)19)27(21)29-28/h1-14H
InChIKeyXGBPPZOOIHXSTA-UHFFFAOYSA-N
XLogP8.70
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.49
LogP ≤ 58.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 16-thiaoctacyclo[15.12.0.02,15.03,8.04,28.09,14.018,23.024,29]nonacosa-1(17),2(15),3(8),4,6,9,11,13,18,20,22,24(29),25,27-tetradecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16-thiaoctacyclo[15.12.0.02,15.03,8.04,28.09,14.018,23.024,29]nonacosa-1(17),2(15),3(8),4,6,9,11,13,18,20,22,24(29),25,27-tetradecaene?
The IUPAC name of 16-thiaoctacyclo[15.12.0.02,15.03,8.04,28.09,14.018,23.024,29]nonacosa-1(17),2(15),3(8),4,6,9,11,13,18,20,22,24(29),25,27-tetradecaene (CID 633386) is 16-thiaoctacyclo[15.12.0.02,15.03,8.04,28.09,14.018,23.024,29]nonacosa-1(17),2(15),3(8),4,6,9,11,13,18,20,22,24(29),25,27-tetradecaene.
What is the SMILES notation for 16-thiaoctacyclo[15.12.0.02,15.03,8.04,28.09,14.018,23.024,29]nonacosa-1(17),2(15),3(8),4,6,9,11,13,18,20,22,24(29),25,27-tetradecaene?
The canonical SMILES for 16-thiaoctacyclo[15.12.0.02,15.03,8.04,28.09,14.018,23.024,29]nonacosa-1(17),2(15),3(8),4,6,9,11,13,18,20,22,24(29),25,27-tetradecaene is c1ccc2c(c1)c1cccc3c4cccc5c6ccccc6c6sc2c(c13)c6c54.
What is the InChIKey of 16-thiaoctacyclo[15.12.0.02,15.03,8.04,28.09,14.018,23.024,29]nonacosa-1(17),2(15),3(8),4,6,9,11,13,18,20,22,24(29),25,27-tetradecaene?
The InChIKey is XGBPPZOOIHXSTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H14S/c1-3-9-21-15(7-1)17-11-5-13-19-20-14-6-12-18-16-8-2-4-10-22(16)28-26(24(18)20)25(23(17)19)27(21)29-28/h1-14H.
What are the key properties of 16-thiaoctacyclo[15.12.0.02,15.03,8.04,28.09,14.018,23.024,29]nonacosa-1(17),2(15),3(8),4,6,9,11,13,18,20,22,24(29),25,27-tetradecaene?
16-thiaoctacyclo[15.12.0.02,15.03,8.04,28.09,14.018,23.024,29]nonacosa-1(17),2(15),3(8),4,6,9,11,13,18,20,22,24(29),25,27-tetradecaene has a molecular weight of 382.49 g/mol, XLogP of 8.70, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 16-thiaoctacyclo[15.12.0.02,15.03,8.04,28.09,14.018,23.024,29]nonacosa-1(17),2(15),3(8),4,6,9,11,13,18,20,22,24(29),25,27-tetradecaene is sourced from PubChem (CID 633386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).