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

C9H13NS — CID 597461

IUPAC4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazole
SMILESc1nc2c(s1)CCCCCC2
InChIInChI=1S/C9H13NS/c1-2-4-6-9-8(5-3-1)10-7-11-9/h7H,1-6H2
InChIKeyCWLNBODXGYKWKE-UHFFFAOYSA-N
MW167.28 g/mol
LogP2.80
Rot. Bonds

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

4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazole (PubChem CID 597461) has the molecular formula C9H13NS and a molecular weight of 167.28 g/mol. Its IUPAC name is 4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazole.

Molecular Properties

Compound Name4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazole
PubChem CID597461
Molecular FormulaC9H13NS
Molecular Weight167.28 g/mol
Exact Mass167.08
IUPAC Name4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazole
SMILESc1nc2c(s1)CCCCCC2
InChIInChI=1S/C9H13NS/c1-2-4-6-9-8(5-3-1)10-7-11-9/h7H,1-6H2
InChIKeyCWLNBODXGYKWKE-UHFFFAOYSA-N
XLogP2.80
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.28
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazole?
The IUPAC name of 4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazole (CID 597461) is 4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazole.
What is the SMILES notation for 4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazole?
The canonical SMILES for 4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazole is c1nc2c(s1)CCCCCC2.
What is the InChIKey of 4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazole?
The InChIKey is CWLNBODXGYKWKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NS/c1-2-4-6-9-8(5-3-1)10-7-11-9/h7H,1-6H2.
What are the key properties of 4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazole?
4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazole has a molecular weight of 167.28 g/mol, XLogP of 2.80, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazole is sourced from PubChem (CID 597461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).