3,3a,4,8a-tetrahydro-2H-cyclohepta[d][1,3]thiazole

C8H11NS — CID 90303437

IUPAC3,3a,4,8a-tetrahydro-2H-cyclohepta[d][1,3]thiazole
SMILESC1=CCC2NCSC2C=C1
InChIInChI=1S/C8H11NS/c1-2-4-7-8(5-3-1)10-6-9-7/h1-3,5,7-9H,4,6H2
InChIKeyXFSKPZQWWHEWPE-UHFFFAOYSA-N
MW153.25 g/mol
LogP1.53
Rot. Bonds

About 3,3a,4,8a-tetrahydro-2H-cyclohepta[d][1,3]thiazole

3,3a,4,8a-tetrahydro-2H-cyclohepta[d][1,3]thiazole (PubChem CID 90303437) has the molecular formula C8H11NS and a molecular weight of 153.25 g/mol. Its IUPAC name is 3,3a,4,8a-tetrahydro-2H-cyclohepta[d][1,3]thiazole.

Molecular Properties

Compound Name3,3a,4,8a-tetrahydro-2H-cyclohepta[d][1,3]thiazole
PubChem CID90303437
Molecular FormulaC8H11NS
Molecular Weight153.25 g/mol
Exact Mass153.06
IUPAC Name3,3a,4,8a-tetrahydro-2H-cyclohepta[d][1,3]thiazole
SMILESC1=CCC2NCSC2C=C1
InChIInChI=1S/C8H11NS/c1-2-4-7-8(5-3-1)10-6-9-7/h1-3,5,7-9H,4,6H2
InChIKeyXFSKPZQWWHEWPE-UHFFFAOYSA-N
XLogP1.53
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.25
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,3a,4,8a-tetrahydro-2H-cyclohepta[d][1,3]thiazole?
The IUPAC name of 3,3a,4,8a-tetrahydro-2H-cyclohepta[d][1,3]thiazole (CID 90303437) is 3,3a,4,8a-tetrahydro-2H-cyclohepta[d][1,3]thiazole.
What is the SMILES notation for 3,3a,4,8a-tetrahydro-2H-cyclohepta[d][1,3]thiazole?
The canonical SMILES for 3,3a,4,8a-tetrahydro-2H-cyclohepta[d][1,3]thiazole is C1=CCC2NCSC2C=C1.
What is the InChIKey of 3,3a,4,8a-tetrahydro-2H-cyclohepta[d][1,3]thiazole?
The InChIKey is XFSKPZQWWHEWPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NS/c1-2-4-7-8(5-3-1)10-6-9-7/h1-3,5,7-9H,4,6H2.
What are the key properties of 3,3a,4,8a-tetrahydro-2H-cyclohepta[d][1,3]thiazole?
3,3a,4,8a-tetrahydro-2H-cyclohepta[d][1,3]thiazole has a molecular weight of 153.25 g/mol, XLogP of 1.53, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3a,4,8a-tetrahydro-2H-cyclohepta[d][1,3]thiazole is sourced from PubChem (CID 90303437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).