19-bromo-6-thiapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),4,8,11,14,16(21),17,19-decaene

C20H11BrS — CID 71560472

IUPAC19-bromo-6-thiapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),4,8,11,14,16(21),17,19-decaene
SMILESBrc1ccc2ccc3ccc4ccc5sccc5c4c3c2c1
InChIInChI=1S/C20H11BrS/c21-15-7-5-12-1-2-13-3-4-14-6-8-18-16(9-10-22-18)19(14)20(13)17(12)11-15/h1-11H
InChIKeyAVIUYQLYSPEVJV-UHFFFAOYSA-N
MW363.28 g/mol
LogP7.12
Rot. Bonds

About 19-bromo-6-thiapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),4,8,11,14,16(21),17,19-decaene

19-bromo-6-thiapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),4,8,11,14,16(21),17,19-decaene (PubChem CID 71560472) has the molecular formula C20H11BrS and a molecular weight of 363.28 g/mol. Its IUPAC name is 19-bromo-6-thiapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),4,8,11,14,16(21),17,19-decaene.

Molecular Properties

Compound Name19-bromo-6-thiapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),4,8,11,14,16(21),17,19-decaene
PubChem CID71560472
Molecular FormulaC20H11BrS
Molecular Weight363.28 g/mol
Exact Mass361.98
IUPAC Name19-bromo-6-thiapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),4,8,11,14,16(21),17,19-decaene
SMILESBrc1ccc2ccc3ccc4ccc5sccc5c4c3c2c1
InChIInChI=1S/C20H11BrS/c21-15-7-5-12-1-2-13-3-4-14-6-8-18-16(9-10-22-18)19(14)20(13)17(12)11-15/h1-11H
InChIKeyAVIUYQLYSPEVJV-UHFFFAOYSA-N
XLogP7.12
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.28
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 19-bromo-6-thiapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),4,8,11,14,16(21),17,19-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 19-bromo-6-thiapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),4,8,11,14,16(21),17,19-decaene?
The IUPAC name of 19-bromo-6-thiapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),4,8,11,14,16(21),17,19-decaene (CID 71560472) is 19-bromo-6-thiapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),4,8,11,14,16(21),17,19-decaene.
What is the SMILES notation for 19-bromo-6-thiapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),4,8,11,14,16(21),17,19-decaene?
The canonical SMILES for 19-bromo-6-thiapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),4,8,11,14,16(21),17,19-decaene is Brc1ccc2ccc3ccc4ccc5sccc5c4c3c2c1.
What is the InChIKey of 19-bromo-6-thiapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),4,8,11,14,16(21),17,19-decaene?
The InChIKey is AVIUYQLYSPEVJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11BrS/c21-15-7-5-12-1-2-13-3-4-14-6-8-18-16(9-10-22-18)19(14)20(13)17(12)11-15/h1-11H.
What are the key properties of 19-bromo-6-thiapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),4,8,11,14,16(21),17,19-decaene?
19-bromo-6-thiapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),4,8,11,14,16(21),17,19-decaene has a molecular weight of 363.28 g/mol, XLogP of 7.12, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 19-bromo-6-thiapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),4,8,11,14,16(21),17,19-decaene is sourced from PubChem (CID 71560472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).