6-tert-butyl-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole

C12H19NS — CID 130511743

IUPAC6-tert-butyl-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole
SMILESCc1nc2c(s1)CC(C(C)(C)C)CC2
InChIInChI=1S/C12H19NS/c1-8-13-10-6-5-9(12(2,3)4)7-11(10)14-8/h9H,5-7H2,1-4H3
InChIKeyZDIPPUQNCHVPFH-UHFFFAOYSA-N
MW209.36 g/mol
LogP3.60
Rot. Bonds

About 6-tert-butyl-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole

6-tert-butyl-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole (PubChem CID 130511743) has the molecular formula C12H19NS and a molecular weight of 209.36 g/mol. Its IUPAC name is 6-tert-butyl-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole.

Molecular Properties

Compound Name6-tert-butyl-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole
PubChem CID130511743
Molecular FormulaC12H19NS
Molecular Weight209.36 g/mol
Exact Mass209.12
IUPAC Name6-tert-butyl-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole
SMILESCc1nc2c(s1)CC(C(C)(C)C)CC2
InChIInChI=1S/C12H19NS/c1-8-13-10-6-5-9(12(2,3)4)7-11(10)14-8/h9H,5-7H2,1-4H3
InChIKeyZDIPPUQNCHVPFH-UHFFFAOYSA-N
XLogP3.60
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.36
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole?
The IUPAC name of 6-tert-butyl-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole (CID 130511743) is 6-tert-butyl-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole.
What is the SMILES notation for 6-tert-butyl-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole?
The canonical SMILES for 6-tert-butyl-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole is Cc1nc2c(s1)CC(C(C)(C)C)CC2.
What is the InChIKey of 6-tert-butyl-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole?
The InChIKey is ZDIPPUQNCHVPFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NS/c1-8-13-10-6-5-9(12(2,3)4)7-11(10)14-8/h9H,5-7H2,1-4H3.
What are the key properties of 6-tert-butyl-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole?
6-tert-butyl-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole has a molecular weight of 209.36 g/mol, XLogP of 3.60, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole is sourced from PubChem (CID 130511743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).