2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazole

C8H15NS — CID 89003574

IUPAC2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazole
SMILESCC1NC2CCCCC2S1
InChIInChI=1S/C8H15NS/c1-6-9-7-4-2-3-5-8(7)10-6/h6-9H,2-5H2,1H3
InChIKeyAVFMELLDJQMCRF-UHFFFAOYSA-N
MW157.28 g/mol
LogP1.98
Rot. Bonds

About 2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazole

2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazole (PubChem CID 89003574) has the molecular formula C8H15NS and a molecular weight of 157.28 g/mol. Its IUPAC name is 2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazole.

Molecular Properties

Compound Name2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazole
PubChem CID89003574
Molecular FormulaC8H15NS
Molecular Weight157.28 g/mol
Exact Mass157.09
IUPAC Name2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazole
SMILESCC1NC2CCCCC2S1
InChIInChI=1S/C8H15NS/c1-6-9-7-4-2-3-5-8(7)10-6/h6-9H,2-5H2,1H3
InChIKeyAVFMELLDJQMCRF-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 2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazole?
The IUPAC name of 2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazole (CID 89003574) is 2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazole.
What is the SMILES notation for 2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazole?
The canonical SMILES for 2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazole is CC1NC2CCCCC2S1.
What is the InChIKey of 2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazole?
The InChIKey is AVFMELLDJQMCRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NS/c1-6-9-7-4-2-3-5-8(7)10-6/h6-9H,2-5H2,1H3.
What are the key properties of 2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazole?
2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazole 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 2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazole is sourced from PubChem (CID 89003574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).