4-[(3-bromocycloheptyl)methyl]thiadiazole

C10H15BrN2S — CID 130550006

IUPAC4-[(3-bromocycloheptyl)methyl]thiadiazole
SMILESBrC1CCCCC(Cc2csnn2)C1
InChIInChI=1S/C10H15BrN2S/c11-9-4-2-1-3-8(5-9)6-10-7-14-13-12-10/h7-9H,1-6H2
InChIKeyJSSYBUHOFOAPKY-UHFFFAOYSA-N
MW275.21 g/mol
LogP3.42
Rot. Bonds2

About 4-[(3-bromocycloheptyl)methyl]thiadiazole

4-[(3-bromocycloheptyl)methyl]thiadiazole (PubChem CID 130550006) has the molecular formula C10H15BrN2S and a molecular weight of 275.21 g/mol. Its IUPAC name is 4-[(3-bromocycloheptyl)methyl]thiadiazole.

Molecular Properties

Compound Name4-[(3-bromocycloheptyl)methyl]thiadiazole
PubChem CID130550006
Molecular FormulaC10H15BrN2S
Molecular Weight275.21 g/mol
Exact Mass274.01
IUPAC Name4-[(3-bromocycloheptyl)methyl]thiadiazole
SMILESBrC1CCCCC(Cc2csnn2)C1
InChIInChI=1S/C10H15BrN2S/c11-9-4-2-1-3-8(5-9)6-10-7-14-13-12-10/h7-9H,1-6H2
InChIKeyJSSYBUHOFOAPKY-UHFFFAOYSA-N
XLogP3.42
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.21
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 4-[(3-bromocycloheptyl)methyl]thiadiazole?
The IUPAC name of 4-[(3-bromocycloheptyl)methyl]thiadiazole (CID 130550006) is 4-[(3-bromocycloheptyl)methyl]thiadiazole.
What is the SMILES notation for 4-[(3-bromocycloheptyl)methyl]thiadiazole?
The canonical SMILES for 4-[(3-bromocycloheptyl)methyl]thiadiazole is BrC1CCCCC(Cc2csnn2)C1.
What is the InChIKey of 4-[(3-bromocycloheptyl)methyl]thiadiazole?
The InChIKey is JSSYBUHOFOAPKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15BrN2S/c11-9-4-2-1-3-8(5-9)6-10-7-14-13-12-10/h7-9H,1-6H2.
What are the key properties of 4-[(3-bromocycloheptyl)methyl]thiadiazole?
4-[(3-bromocycloheptyl)methyl]thiadiazole has a molecular weight of 275.21 g/mol, XLogP of 3.42, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromocycloheptyl)methyl]thiadiazole is sourced from PubChem (CID 130550006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).