4-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole

C8H11NS — CID 586774

IUPAC4-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole
SMILESCC1CCCc2scnc21
InChIInChI=1S/C8H11NS/c1-6-3-2-4-7-8(6)9-5-10-7/h5-6H,2-4H2,1H3
InChIKeyCYPZZDHYKITMGX-UHFFFAOYSA-N
MW153.25 g/mol
LogP2.58
Rot. Bonds

About 4-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole

4-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole (PubChem CID 586774) has the molecular formula C8H11NS and a molecular weight of 153.25 g/mol. Its IUPAC name is 4-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole.

Molecular Properties

Compound Name4-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole
PubChem CID586774
Molecular FormulaC8H11NS
Molecular Weight153.25 g/mol
Exact Mass153.06
IUPAC Name4-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole
SMILESCC1CCCc2scnc21
InChIInChI=1S/C8H11NS/c1-6-3-2-4-7-8(6)9-5-10-7/h5-6H,2-4H2,1H3
InChIKeyCYPZZDHYKITMGX-UHFFFAOYSA-N
XLogP2.58
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.25
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole?
The IUPAC name of 4-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole (CID 586774) is 4-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole.
What is the SMILES notation for 4-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole?
The canonical SMILES for 4-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole is CC1CCCc2scnc21.
What is the InChIKey of 4-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole?
The InChIKey is CYPZZDHYKITMGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NS/c1-6-3-2-4-7-8(6)9-5-10-7/h5-6H,2-4H2,1H3.
What are the key properties of 4-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole?
4-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole has a molecular weight of 153.25 g/mol, XLogP of 2.58, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole is sourced from PubChem (CID 586774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).