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

C11H17NS — CID 587241

IUPAC4-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazole
SMILESCC(C)(C)C1CCCc2scnc21
InChIInChI=1S/C11H17NS/c1-11(2,3)8-5-4-6-9-10(8)12-7-13-9/h7-8H,4-6H2,1-3H3
InChIKeyNTCPMMVQHYCJKA-UHFFFAOYSA-N
MW195.33 g/mol
LogP3.61
Rot. Bonds

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

4-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazole (PubChem CID 587241) has the molecular formula C11H17NS and a molecular weight of 195.33 g/mol. Its IUPAC name is 4-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazole.

Molecular Properties

Compound Name4-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazole
PubChem CID587241
Molecular FormulaC11H17NS
Molecular Weight195.33 g/mol
Exact Mass195.11
IUPAC Name4-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazole
SMILESCC(C)(C)C1CCCc2scnc21
InChIInChI=1S/C11H17NS/c1-11(2,3)8-5-4-6-9-10(8)12-7-13-9/h7-8H,4-6H2,1-3H3
InChIKeyNTCPMMVQHYCJKA-UHFFFAOYSA-N
XLogP3.61
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.33
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazole?
The IUPAC name of 4-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazole (CID 587241) is 4-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazole.
What is the SMILES notation for 4-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazole?
The canonical SMILES for 4-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazole is CC(C)(C)C1CCCc2scnc21.
What is the InChIKey of 4-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazole?
The InChIKey is NTCPMMVQHYCJKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NS/c1-11(2,3)8-5-4-6-9-10(8)12-7-13-9/h7-8H,4-6H2,1-3H3.
What are the key properties of 4-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazole?
4-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazole has a molecular weight of 195.33 g/mol, XLogP of 3.61, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazole is sourced from PubChem (CID 587241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).