12-(bromomethyl)-4,5-dimethyl-3,10-dithia-1,8-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-trien-7-one

C11H11BrN2OS2 — CID 3376356

IUPAC12-(bromomethyl)-4,5-dimethyl-3,10-dithia-1,8-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-trien-7-one
SMILESCc1sc2c(c1C)c(=O)nc1n2C(CBr)CS1
InChIInChI=1S/C11H11BrN2OS2/c1-5-6(2)17-10-8(5)9(15)13-11-14(10)7(3-12)4-16-11/h7H,3-4H2,1-2H3
InChIKeyQTGZHFHNYFOMOC-UHFFFAOYSA-N
MW331.26 g/mol
LogP3.12
Rot. Bonds1

About 12-(bromomethyl)-4,5-dimethyl-3,10-dithia-1,8-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-trien-7-one

12-(bromomethyl)-4,5-dimethyl-3,10-dithia-1,8-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-trien-7-one (PubChem CID 3376356) has the molecular formula C11H11BrN2OS2 and a molecular weight of 331.26 g/mol. Its IUPAC name is 12-(bromomethyl)-4,5-dimethyl-3,10-dithia-1,8-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-trien-7-one.

Molecular Properties

Compound Name12-(bromomethyl)-4,5-dimethyl-3,10-dithia-1,8-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-trien-7-one
PubChem CID3376356
Molecular FormulaC11H11BrN2OS2
Molecular Weight331.26 g/mol
Exact Mass329.95
IUPAC Name12-(bromomethyl)-4,5-dimethyl-3,10-dithia-1,8-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-trien-7-one
SMILESCc1sc2c(c1C)c(=O)nc1n2C(CBr)CS1
InChIInChI=1S/C11H11BrN2OS2/c1-5-6(2)17-10-8(5)9(15)13-11-14(10)7(3-12)4-16-11/h7H,3-4H2,1-2H3
InChIKeyQTGZHFHNYFOMOC-UHFFFAOYSA-N
XLogP3.12
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.26
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 12-(bromomethyl)-4,5-dimethyl-3,10-dithia-1,8-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-trien-7-one?
The IUPAC name of 12-(bromomethyl)-4,5-dimethyl-3,10-dithia-1,8-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-trien-7-one (CID 3376356) is 12-(bromomethyl)-4,5-dimethyl-3,10-dithia-1,8-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-trien-7-one.
What is the SMILES notation for 12-(bromomethyl)-4,5-dimethyl-3,10-dithia-1,8-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-trien-7-one?
The canonical SMILES for 12-(bromomethyl)-4,5-dimethyl-3,10-dithia-1,8-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-trien-7-one is Cc1sc2c(c1C)c(=O)nc1n2C(CBr)CS1.
What is the InChIKey of 12-(bromomethyl)-4,5-dimethyl-3,10-dithia-1,8-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-trien-7-one?
The InChIKey is QTGZHFHNYFOMOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN2OS2/c1-5-6(2)17-10-8(5)9(15)13-11-14(10)7(3-12)4-16-11/h7H,3-4H2,1-2H3.
What are the key properties of 12-(bromomethyl)-4,5-dimethyl-3,10-dithia-1,8-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-trien-7-one?
12-(bromomethyl)-4,5-dimethyl-3,10-dithia-1,8-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-trien-7-one has a molecular weight of 331.26 g/mol, XLogP of 3.12, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(bromomethyl)-4,5-dimethyl-3,10-dithia-1,8-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-trien-7-one is sourced from PubChem (CID 3376356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).