3,3a,4,5,6,7,8,8a-octahydro-2H-cyclohepta[d][1,3]thiazole

C8H15NS — CID 67386609

IUPAC3,3a,4,5,6,7,8,8a-octahydro-2H-cyclohepta[d][1,3]thiazole
SMILESC1CCC2NCSC2CC1
InChIInChI=1S/C8H15NS/c1-2-4-7-8(5-3-1)10-6-9-7/h7-9H,1-6H2
InChIKeySTLTWDVTWDGSRG-UHFFFAOYSA-N
MW157.28 g/mol
LogP1.98
Rot. Bonds

About 3,3a,4,5,6,7,8,8a-octahydro-2H-cyclohepta[d][1,3]thiazole

3,3a,4,5,6,7,8,8a-octahydro-2H-cyclohepta[d][1,3]thiazole (PubChem CID 67386609) has the molecular formula C8H15NS and a molecular weight of 157.28 g/mol. Its IUPAC name is 3,3a,4,5,6,7,8,8a-octahydro-2H-cyclohepta[d][1,3]thiazole.

Molecular Properties

Compound Name3,3a,4,5,6,7,8,8a-octahydro-2H-cyclohepta[d][1,3]thiazole
PubChem CID67386609
Molecular FormulaC8H15NS
Molecular Weight157.28 g/mol
Exact Mass157.09
IUPAC Name3,3a,4,5,6,7,8,8a-octahydro-2H-cyclohepta[d][1,3]thiazole
SMILESC1CCC2NCSC2CC1
InChIInChI=1S/C8H15NS/c1-2-4-7-8(5-3-1)10-6-9-7/h7-9H,1-6H2
InChIKeySTLTWDVTWDGSRG-UHFFFAOYSA-N
XLogP1.98
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.28
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,3a,4,5,6,7,8,8a-octahydro-2H-cyclohepta[d][1,3]thiazole?
The IUPAC name of 3,3a,4,5,6,7,8,8a-octahydro-2H-cyclohepta[d][1,3]thiazole (CID 67386609) is 3,3a,4,5,6,7,8,8a-octahydro-2H-cyclohepta[d][1,3]thiazole.
What is the SMILES notation for 3,3a,4,5,6,7,8,8a-octahydro-2H-cyclohepta[d][1,3]thiazole?
The canonical SMILES for 3,3a,4,5,6,7,8,8a-octahydro-2H-cyclohepta[d][1,3]thiazole is C1CCC2NCSC2CC1.
What is the InChIKey of 3,3a,4,5,6,7,8,8a-octahydro-2H-cyclohepta[d][1,3]thiazole?
The InChIKey is STLTWDVTWDGSRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NS/c1-2-4-7-8(5-3-1)10-6-9-7/h7-9H,1-6H2.
What are the key properties of 3,3a,4,5,6,7,8,8a-octahydro-2H-cyclohepta[d][1,3]thiazole?
3,3a,4,5,6,7,8,8a-octahydro-2H-cyclohepta[d][1,3]thiazole has a molecular weight of 157.28 g/mol, XLogP of 1.98, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3a,4,5,6,7,8,8a-octahydro-2H-cyclohepta[d][1,3]thiazole is sourced from PubChem (CID 67386609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).