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

C15H16BrNS — CID 79831949

IUPAC2-(2-bromophenyl)-4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazole
SMILESBrc1ccccc1-c1nc2c(s1)CCCCCC2
InChIInChI=1S/C15H16BrNS/c16-12-8-6-5-7-11(12)15-17-13-9-3-1-2-4-10-14(13)18-15/h5-8H,1-4,9-10H2
InChIKeyCKKQSGPFOMVQAH-UHFFFAOYSA-N
MW322.27 g/mol
LogP5.23
Rot. Bonds1

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

2-(2-bromophenyl)-4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazole (PubChem CID 79831949) has the molecular formula C15H16BrNS and a molecular weight of 322.27 g/mol. Its IUPAC name is 2-(2-bromophenyl)-4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazole.

Molecular Properties

Compound Name2-(2-bromophenyl)-4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazole
PubChem CID79831949
Molecular FormulaC15H16BrNS
Molecular Weight322.27 g/mol
Exact Mass321.02
IUPAC Name2-(2-bromophenyl)-4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazole
SMILESBrc1ccccc1-c1nc2c(s1)CCCCCC2
InChIInChI=1S/C15H16BrNS/c16-12-8-6-5-7-11(12)15-17-13-9-3-1-2-4-10-14(13)18-15/h5-8H,1-4,9-10H2
InChIKeyCKKQSGPFOMVQAH-UHFFFAOYSA-N
XLogP5.23
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.27
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bromophenyl)-4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazole?
The IUPAC name of 2-(2-bromophenyl)-4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazole (CID 79831949) is 2-(2-bromophenyl)-4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazole.
What is the SMILES notation for 2-(2-bromophenyl)-4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazole?
The canonical SMILES for 2-(2-bromophenyl)-4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazole is Brc1ccccc1-c1nc2c(s1)CCCCCC2.
What is the InChIKey of 2-(2-bromophenyl)-4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazole?
The InChIKey is CKKQSGPFOMVQAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNS/c16-12-8-6-5-7-11(12)15-17-13-9-3-1-2-4-10-14(13)18-15/h5-8H,1-4,9-10H2.
What are the key properties of 2-(2-bromophenyl)-4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazole?
2-(2-bromophenyl)-4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazole has a molecular weight of 322.27 g/mol, XLogP of 5.23, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromophenyl)-4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazole is sourced from PubChem (CID 79831949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).