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

C9H13NS — CID 130511810

IUPAC4,5-dimethyl-4,5,6,7-tetrahydro-1,3-benzothiazole
SMILESCC1CCc2scnc2C1C
InChIInChI=1S/C9H13NS/c1-6-3-4-8-9(7(6)2)10-5-11-8/h5-7H,3-4H2,1-2H3
InChIKeyQEFJAQLWSFKFTA-UHFFFAOYSA-N
MW167.28 g/mol
LogP2.83
Rot. Bonds

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

4,5-dimethyl-4,5,6,7-tetrahydro-1,3-benzothiazole (PubChem CID 130511810) has the molecular formula C9H13NS and a molecular weight of 167.28 g/mol. Its IUPAC name is 4,5-dimethyl-4,5,6,7-tetrahydro-1,3-benzothiazole.

Molecular Properties

Compound Name4,5-dimethyl-4,5,6,7-tetrahydro-1,3-benzothiazole
PubChem CID130511810
Molecular FormulaC9H13NS
Molecular Weight167.28 g/mol
Exact Mass167.08
IUPAC Name4,5-dimethyl-4,5,6,7-tetrahydro-1,3-benzothiazole
SMILESCC1CCc2scnc2C1C
InChIInChI=1S/C9H13NS/c1-6-3-4-8-9(7(6)2)10-5-11-8/h5-7H,3-4H2,1-2H3
InChIKeyQEFJAQLWSFKFTA-UHFFFAOYSA-N
XLogP2.83
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.28
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-4,5,6,7-tetrahydro-1,3-benzothiazole?
The IUPAC name of 4,5-dimethyl-4,5,6,7-tetrahydro-1,3-benzothiazole (CID 130511810) is 4,5-dimethyl-4,5,6,7-tetrahydro-1,3-benzothiazole.
What is the SMILES notation for 4,5-dimethyl-4,5,6,7-tetrahydro-1,3-benzothiazole?
The canonical SMILES for 4,5-dimethyl-4,5,6,7-tetrahydro-1,3-benzothiazole is CC1CCc2scnc2C1C.
What is the InChIKey of 4,5-dimethyl-4,5,6,7-tetrahydro-1,3-benzothiazole?
The InChIKey is QEFJAQLWSFKFTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NS/c1-6-3-4-8-9(7(6)2)10-5-11-8/h5-7H,3-4H2,1-2H3.
What are the key properties of 4,5-dimethyl-4,5,6,7-tetrahydro-1,3-benzothiazole?
4,5-dimethyl-4,5,6,7-tetrahydro-1,3-benzothiazole has a molecular weight of 167.28 g/mol, XLogP of 2.83, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-4,5,6,7-tetrahydro-1,3-benzothiazole is sourced from PubChem (CID 130511810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).