7-methyl-7-propan-2-yl-4,5,6,8,9,9a-hexahydro-3aH-cycloocta[d][1,3]thiazole

C13H23NS — CID 134372333

IUPAC7-methyl-7-propan-2-yl-4,5,6,8,9,9a-hexahydro-3aH-cycloocta[d][1,3]thiazole
SMILESCC(C)C1(C)CCCC2N=CSC2CC1
InChIInChI=1S/C13H23NS/c1-10(2)13(3)7-4-5-11-12(6-8-13)15-9-14-11/h9-12H,4-8H2,1-3H3
InChIKeyIIJALVJFTQUQPS-UHFFFAOYSA-N
MW225.40 g/mol
LogP4.13
Rot. Bonds1

About 7-methyl-7-propan-2-yl-4,5,6,8,9,9a-hexahydro-3aH-cycloocta[d][1,3]thiazole

7-methyl-7-propan-2-yl-4,5,6,8,9,9a-hexahydro-3aH-cycloocta[d][1,3]thiazole (PubChem CID 134372333) has the molecular formula C13H23NS and a molecular weight of 225.40 g/mol. Its IUPAC name is 7-methyl-7-propan-2-yl-4,5,6,8,9,9a-hexahydro-3aH-cycloocta[d][1,3]thiazole.

Molecular Properties

Compound Name7-methyl-7-propan-2-yl-4,5,6,8,9,9a-hexahydro-3aH-cycloocta[d][1,3]thiazole
PubChem CID134372333
Molecular FormulaC13H23NS
Molecular Weight225.40 g/mol
Exact Mass225.16
IUPAC Name7-methyl-7-propan-2-yl-4,5,6,8,9,9a-hexahydro-3aH-cycloocta[d][1,3]thiazole
SMILESCC(C)C1(C)CCCC2N=CSC2CC1
InChIInChI=1S/C13H23NS/c1-10(2)13(3)7-4-5-11-12(6-8-13)15-9-14-11/h9-12H,4-8H2,1-3H3
InChIKeyIIJALVJFTQUQPS-UHFFFAOYSA-N
XLogP4.13
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.40
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-7-propan-2-yl-4,5,6,8,9,9a-hexahydro-3aH-cycloocta[d][1,3]thiazole?
The IUPAC name of 7-methyl-7-propan-2-yl-4,5,6,8,9,9a-hexahydro-3aH-cycloocta[d][1,3]thiazole (CID 134372333) is 7-methyl-7-propan-2-yl-4,5,6,8,9,9a-hexahydro-3aH-cycloocta[d][1,3]thiazole.
What is the SMILES notation for 7-methyl-7-propan-2-yl-4,5,6,8,9,9a-hexahydro-3aH-cycloocta[d][1,3]thiazole?
The canonical SMILES for 7-methyl-7-propan-2-yl-4,5,6,8,9,9a-hexahydro-3aH-cycloocta[d][1,3]thiazole is CC(C)C1(C)CCCC2N=CSC2CC1.
What is the InChIKey of 7-methyl-7-propan-2-yl-4,5,6,8,9,9a-hexahydro-3aH-cycloocta[d][1,3]thiazole?
The InChIKey is IIJALVJFTQUQPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NS/c1-10(2)13(3)7-4-5-11-12(6-8-13)15-9-14-11/h9-12H,4-8H2,1-3H3.
What are the key properties of 7-methyl-7-propan-2-yl-4,5,6,8,9,9a-hexahydro-3aH-cycloocta[d][1,3]thiazole?
7-methyl-7-propan-2-yl-4,5,6,8,9,9a-hexahydro-3aH-cycloocta[d][1,3]thiazole has a molecular weight of 225.40 g/mol, XLogP of 4.13, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-7-propan-2-yl-4,5,6,8,9,9a-hexahydro-3aH-cycloocta[d][1,3]thiazole is sourced from PubChem (CID 134372333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).