2-tert-butyl-6,7-dihydro-1,3-benzothiazole

C11H15NS — CID 139363555

IUPAC2-tert-butyl-6,7-dihydro-1,3-benzothiazole
SMILESCC(C)(C)c1nc2c(s1)CCC=C2
InChIInChI=1S/C11H15NS/c1-11(2,3)10-12-8-6-4-5-7-9(8)13-10/h4,6H,5,7H2,1-3H3
InChIKeyAMYREXYIYPYQNC-UHFFFAOYSA-N
MW193.31 g/mol
LogP3.40
Rot. Bonds

About 2-tert-butyl-6,7-dihydro-1,3-benzothiazole

2-tert-butyl-6,7-dihydro-1,3-benzothiazole (PubChem CID 139363555) has the molecular formula C11H15NS and a molecular weight of 193.31 g/mol. Its IUPAC name is 2-tert-butyl-6,7-dihydro-1,3-benzothiazole.

Molecular Properties

Compound Name2-tert-butyl-6,7-dihydro-1,3-benzothiazole
PubChem CID139363555
Molecular FormulaC11H15NS
Molecular Weight193.31 g/mol
Exact Mass193.09
IUPAC Name2-tert-butyl-6,7-dihydro-1,3-benzothiazole
SMILESCC(C)(C)c1nc2c(s1)CCC=C2
InChIInChI=1S/C11H15NS/c1-11(2,3)10-12-8-6-4-5-7-9(8)13-10/h4,6H,5,7H2,1-3H3
InChIKeyAMYREXYIYPYQNC-UHFFFAOYSA-N
XLogP3.40
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.31
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-(4-Fluorocyclohexa-1,3-dien-1-yl)-2,4-dimethyl-1,3-thiazole
CID 142201052
5-(5-Fluorocyclohepta-1,4,6-trien-1-yl)-2,4-dimethyl-1,3-thiazole
CID 142201053
5-(3-Fluorocyclohexa-1,3-dien-1-yl)-2,4-dimethyl-1,3-thiazole
CID 142201079
4-[(2E,4Z,6Z)-6-fluoronona-2,4,6-trien-3-yl]-2,5-dimethyl-1,3-thiazole
CID 142516310
4-[(2E,4Z)-6-fluorohepta-2,4,6-trien-3-yl]-2,5-dimethyl-1,3-thiazole
CID 145509630
2-Methyl-6-(trifluoromethyl)-6,7-dihydro-1,3-benzothiazole
CID 148134851
(Z)-1-(6,7-dihydro-1,3-benzothiazol-2-yl)-3,3,3-trifluoroprop-1-en-2-ol
CID 162597223
5-(4,5-Difluorocyclohexa-1,3-dien-1-yl)-2,4-dimethyl-1,3-thiazole
CID 163831930
5-(6-Fluorocyclohexa-1,5-dien-1-yl)-2,4-dimethyl-1,3-thiazole
CID 163878476
5-(3-Fluorocyclohexa-2,4-dien-1-yl)-2,4-dimethyl-1,3-thiazole
CID 164092879
(6-Fluoro-6,7-dihydro-1,3-benzothiazol-2-yl)methanol
CID 169883845
4,5-Dihydro-2-methylbenzothiazole
CID 14913372

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6,7-dihydro-1,3-benzothiazole?
The IUPAC name of 2-tert-butyl-6,7-dihydro-1,3-benzothiazole (CID 139363555) is 2-tert-butyl-6,7-dihydro-1,3-benzothiazole.
What is the SMILES notation for 2-tert-butyl-6,7-dihydro-1,3-benzothiazole?
The canonical SMILES for 2-tert-butyl-6,7-dihydro-1,3-benzothiazole is CC(C)(C)c1nc2c(s1)CCC=C2.
What is the InChIKey of 2-tert-butyl-6,7-dihydro-1,3-benzothiazole?
The InChIKey is AMYREXYIYPYQNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NS/c1-11(2,3)10-12-8-6-4-5-7-9(8)13-10/h4,6H,5,7H2,1-3H3.
What are the key properties of 2-tert-butyl-6,7-dihydro-1,3-benzothiazole?
2-tert-butyl-6,7-dihydro-1,3-benzothiazole has a molecular weight of 193.31 g/mol, XLogP of 3.40, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6,7-dihydro-1,3-benzothiazole is sourced from PubChem (CID 139363555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).