7-bromo-10-thiatetracyclo[9.3.1.15,9.02,6]hexadeca-1(15),3,5,7,9(16),11,13-heptaene

C15H9BrS — CID 87644397

IUPAC7-bromo-10-thiatetracyclo[9.3.1.15,9.02,6]hexadeca-1(15),3,5,7,9(16),11,13-heptaene
SMILESBrc1cc2cc3c1C(C=C3)c1cccc(c1)S2
InChIInChI=1S/C15H9BrS/c16-14-8-12-7-10-4-5-13(15(10)14)9-2-1-3-11(6-9)17-12/h1-8,13H
InChIKeyBWLBLQRNKYWCAK-UHFFFAOYSA-N
MW301.21 g/mol
LogP5.07
Rot. Bonds

About 7-bromo-10-thiatetracyclo[9.3.1.15,9.02,6]hexadeca-1(15),3,5,7,9(16),11,13-heptaene

7-bromo-10-thiatetracyclo[9.3.1.15,9.02,6]hexadeca-1(15),3,5,7,9(16),11,13-heptaene (PubChem CID 87644397) has the molecular formula C15H9BrS and a molecular weight of 301.21 g/mol. Its IUPAC name is 7-bromo-10-thiatetracyclo[9.3.1.15,9.02,6]hexadeca-1(15),3,5,7,9(16),11,13-heptaene.

Molecular Properties

Compound Name7-bromo-10-thiatetracyclo[9.3.1.15,9.02,6]hexadeca-1(15),3,5,7,9(16),11,13-heptaene
PubChem CID87644397
Molecular FormulaC15H9BrS
Molecular Weight301.21 g/mol
Exact Mass299.96
IUPAC Name7-bromo-10-thiatetracyclo[9.3.1.15,9.02,6]hexadeca-1(15),3,5,7,9(16),11,13-heptaene
SMILESBrc1cc2cc3c1C(C=C3)c1cccc(c1)S2
InChIInChI=1S/C15H9BrS/c16-14-8-12-7-10-4-5-13(15(10)14)9-2-1-3-11(6-9)17-12/h1-8,13H
InChIKeyBWLBLQRNKYWCAK-UHFFFAOYSA-N
XLogP5.07
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.21
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-10-thiatetracyclo[9.3.1.15,9.02,6]hexadeca-1(15),3,5,7,9(16),11,13-heptaene?
The IUPAC name of 7-bromo-10-thiatetracyclo[9.3.1.15,9.02,6]hexadeca-1(15),3,5,7,9(16),11,13-heptaene (CID 87644397) is 7-bromo-10-thiatetracyclo[9.3.1.15,9.02,6]hexadeca-1(15),3,5,7,9(16),11,13-heptaene.
What is the SMILES notation for 7-bromo-10-thiatetracyclo[9.3.1.15,9.02,6]hexadeca-1(15),3,5,7,9(16),11,13-heptaene?
The canonical SMILES for 7-bromo-10-thiatetracyclo[9.3.1.15,9.02,6]hexadeca-1(15),3,5,7,9(16),11,13-heptaene is Brc1cc2cc3c1C(C=C3)c1cccc(c1)S2.
What is the InChIKey of 7-bromo-10-thiatetracyclo[9.3.1.15,9.02,6]hexadeca-1(15),3,5,7,9(16),11,13-heptaene?
The InChIKey is BWLBLQRNKYWCAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9BrS/c16-14-8-12-7-10-4-5-13(15(10)14)9-2-1-3-11(6-9)17-12/h1-8,13H.
What are the key properties of 7-bromo-10-thiatetracyclo[9.3.1.15,9.02,6]hexadeca-1(15),3,5,7,9(16),11,13-heptaene?
7-bromo-10-thiatetracyclo[9.3.1.15,9.02,6]hexadeca-1(15),3,5,7,9(16),11,13-heptaene has a molecular weight of 301.21 g/mol, XLogP of 5.07, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-10-thiatetracyclo[9.3.1.15,9.02,6]hexadeca-1(15),3,5,7,9(16),11,13-heptaene is sourced from PubChem (CID 87644397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).