2-bromo-4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazole

C9H12BrNS — CID 112623621

IUPAC2-bromo-4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazole
SMILESBrc1nc2c(s1)CCCCCC2
InChIInChI=1S/C9H12BrNS/c10-9-11-7-5-3-1-2-4-6-8(7)12-9/h1-6H2
InChIKeyVCRGSKZPSRVTKG-UHFFFAOYSA-N
MW246.17 g/mol
LogP3.56
Rot. Bonds

About 2-bromo-4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazole

2-bromo-4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazole (PubChem CID 112623621) has the molecular formula C9H12BrNS and a molecular weight of 246.17 g/mol. Its IUPAC name is 2-bromo-4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazole.

Molecular Properties

Compound Name2-bromo-4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazole
PubChem CID112623621
Molecular FormulaC9H12BrNS
Molecular Weight246.17 g/mol
Exact Mass244.99
IUPAC Name2-bromo-4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazole
SMILESBrc1nc2c(s1)CCCCCC2
InChIInChI=1S/C9H12BrNS/c10-9-11-7-5-3-1-2-4-6-8(7)12-9/h1-6H2
InChIKeyVCRGSKZPSRVTKG-UHFFFAOYSA-N
XLogP3.56
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.17
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-bromo-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[d][1,3]thiazole
CID 112623648
4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-ylalumane
CID 163887641
5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-amine;hydroiodide
CID 11659373
2-(2-bromophenyl)-4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazole
CID 79831949
4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[d][1,3]thiazole-2-carbaldehyde
CID 63518040
2-propan-2-yl-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole;2-propan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazole;2-propan-2-yl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazole
CID 167624671
2-(4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[d][1,3]thiazol-2-yl)propan-2-amine
CID 55222989
1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethanamine
CID 4311279
4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethanamine
CID 3469612
4,5,6,7-tetrahydro-1,3-benzothiazole-2-carbonitrile
CID 83385274
N-cyclopropyl-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[d][1,3]thiazol-2-amine
CID 63471092
15,16-dibromo-17-thiabicyclo[12.2.1]heptadeca-1(16),14-diene
CID 10525488

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazole?
The IUPAC name of 2-bromo-4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazole (CID 112623621) is 2-bromo-4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazole.
What is the SMILES notation for 2-bromo-4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazole?
The canonical SMILES for 2-bromo-4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazole is Brc1nc2c(s1)CCCCCC2.
What is the InChIKey of 2-bromo-4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazole?
The InChIKey is VCRGSKZPSRVTKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrNS/c10-9-11-7-5-3-1-2-4-6-8(7)12-9/h1-6H2.
What are the key properties of 2-bromo-4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazole?
2-bromo-4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazole has a molecular weight of 246.17 g/mol, XLogP of 3.56, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazole is sourced from PubChem (CID 112623621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).