(6S)-6-bromo-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8,11-trien-2-one

C9H7BrN2OS — CID 51700672

IUPAC(6S)-6-bromo-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8,11-trien-2-one
SMILESO=c1c2c(nc3sccn13)[C@@H](Br)CC2
InChIInChI=1S/C9H7BrN2OS/c10-6-2-1-5-7(6)11-9-12(8(5)13)3-4-14-9/h3-4,6H,1-2H2/t6-/m0/s1
InChIKeyQMLUNEGJMYEDAO-LURJTMIESA-N
MW271.14 g/mol
LogP2.14
Rot. Bonds

About (6S)-6-bromo-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8,11-trien-2-one

(6S)-6-bromo-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8,11-trien-2-one (PubChem CID 51700672) has the molecular formula C9H7BrN2OS and a molecular weight of 271.14 g/mol. Its IUPAC name is (6S)-6-bromo-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8,11-trien-2-one.

Molecular Properties

Compound Name(6S)-6-bromo-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8,11-trien-2-one
PubChem CID51700672
Molecular FormulaC9H7BrN2OS
Molecular Weight271.14 g/mol
Exact Mass269.95
IUPAC Name(6S)-6-bromo-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8,11-trien-2-one
SMILESO=c1c2c(nc3sccn13)[C@@H](Br)CC2
InChIInChI=1S/C9H7BrN2OS/c10-6-2-1-5-7(6)11-9-12(8(5)13)3-4-14-9/h3-4,6H,1-2H2/t6-/m0/s1
InChIKeyQMLUNEGJMYEDAO-LURJTMIESA-N
XLogP2.14
TPSA34.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.14
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-bromo-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8,11-trien-2-one?
The IUPAC name of (6S)-6-bromo-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8,11-trien-2-one (CID 51700672) is (6S)-6-bromo-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8,11-trien-2-one.
What is the SMILES notation for (6S)-6-bromo-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8,11-trien-2-one?
The canonical SMILES for (6S)-6-bromo-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8,11-trien-2-one is O=c1c2c(nc3sccn13)[C@@H](Br)CC2.
What is the InChIKey of (6S)-6-bromo-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8,11-trien-2-one?
The InChIKey is QMLUNEGJMYEDAO-LURJTMIESA-N. The full InChI is InChI=1S/C9H7BrN2OS/c10-6-2-1-5-7(6)11-9-12(8(5)13)3-4-14-9/h3-4,6H,1-2H2/t6-/m0/s1.
What are the key properties of (6S)-6-bromo-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8,11-trien-2-one?
(6S)-6-bromo-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8,11-trien-2-one has a molecular weight of 271.14 g/mol, XLogP of 2.14, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-bromo-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8,11-trien-2-one is sourced from PubChem (CID 51700672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).