3-bromo-11-methyl-4,12-dithiapentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1(17),2,5,7,9(18),10,13,15-octaene

C17H9BrS2 — CID 88934784

IUPAC3-bromo-11-methyl-4,12-dithiapentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1(17),2,5,7,9(18),10,13,15-octaene
SMILESCc1sc2cccc3c4c(Br)sc5cccc(c1c23)c54
InChIInChI=1S/C17H9BrS2/c1-8-13-9-4-2-7-12-15(9)16(17(18)20-12)10-5-3-6-11(19-8)14(10)13/h2-7H,1H3
InChIKeyBMWOTCXHPXGQQY-UHFFFAOYSA-N
MW357.30 g/mol
LogP6.93
Rot. Bonds

About 3-bromo-11-methyl-4,12-dithiapentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1(17),2,5,7,9(18),10,13,15-octaene

3-bromo-11-methyl-4,12-dithiapentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1(17),2,5,7,9(18),10,13,15-octaene (PubChem CID 88934784) has the molecular formula C17H9BrS2 and a molecular weight of 357.30 g/mol. Its IUPAC name is 3-bromo-11-methyl-4,12-dithiapentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1(17),2,5,7,9(18),10,13,15-octaene.

Molecular Properties

Compound Name3-bromo-11-methyl-4,12-dithiapentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1(17),2,5,7,9(18),10,13,15-octaene
PubChem CID88934784
Molecular FormulaC17H9BrS2
Molecular Weight357.30 g/mol
Exact Mass355.93
IUPAC Name3-bromo-11-methyl-4,12-dithiapentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1(17),2,5,7,9(18),10,13,15-octaene
SMILESCc1sc2cccc3c4c(Br)sc5cccc(c1c23)c54
InChIInChI=1S/C17H9BrS2/c1-8-13-9-4-2-7-12-15(9)16(17(18)20-12)10-5-3-6-11(19-8)14(10)13/h2-7H,1H3
InChIKeyBMWOTCXHPXGQQY-UHFFFAOYSA-N
XLogP6.93
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.30
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-bromo-11-methyl-4,12-dithiapentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1(17),2,5,7,9(18),10,13,15-octaene with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-11-methyl-4,12-dithiapentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1(17),2,5,7,9(18),10,13,15-octaene?
The IUPAC name of 3-bromo-11-methyl-4,12-dithiapentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1(17),2,5,7,9(18),10,13,15-octaene (CID 88934784) is 3-bromo-11-methyl-4,12-dithiapentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1(17),2,5,7,9(18),10,13,15-octaene.
What is the SMILES notation for 3-bromo-11-methyl-4,12-dithiapentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1(17),2,5,7,9(18),10,13,15-octaene?
The canonical SMILES for 3-bromo-11-methyl-4,12-dithiapentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1(17),2,5,7,9(18),10,13,15-octaene is Cc1sc2cccc3c4c(Br)sc5cccc(c1c23)c54.
What is the InChIKey of 3-bromo-11-methyl-4,12-dithiapentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1(17),2,5,7,9(18),10,13,15-octaene?
The InChIKey is BMWOTCXHPXGQQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9BrS2/c1-8-13-9-4-2-7-12-15(9)16(17(18)20-12)10-5-3-6-11(19-8)14(10)13/h2-7H,1H3.
What are the key properties of 3-bromo-11-methyl-4,12-dithiapentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1(17),2,5,7,9(18),10,13,15-octaene?
3-bromo-11-methyl-4,12-dithiapentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1(17),2,5,7,9(18),10,13,15-octaene has a molecular weight of 357.30 g/mol, XLogP of 6.93, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-11-methyl-4,12-dithiapentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1(17),2,5,7,9(18),10,13,15-octaene is sourced from PubChem (CID 88934784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).