3-tert-butyl-6-propan-2-yl-1,2-benzothiazole 1,1-dioxide

C14H19NO2S — CID 21048533

IUPAC3-tert-butyl-6-propan-2-yl-1,2-benzothiazole 1,1-dioxide
SMILESCC(C)c1ccc2c(c1)S(=O)(=O)N=C2C(C)(C)C
InChIInChI=1S/C14H19NO2S/c1-9(2)10-6-7-11-12(8-10)18(16,17)15-13(11)14(3,4)5/h6-9H,1-5H3
InChIKeyXMOBPCFJYZDNHV-UHFFFAOYSA-N
MW265.38 g/mol
LogP3.35
Rot. Bonds1

About 3-tert-butyl-6-propan-2-yl-1,2-benzothiazole 1,1-dioxide

3-tert-butyl-6-propan-2-yl-1,2-benzothiazole 1,1-dioxide (PubChem CID 21048533) has the molecular formula C14H19NO2S and a molecular weight of 265.38 g/mol. Its IUPAC name is 3-tert-butyl-6-propan-2-yl-1,2-benzothiazole 1,1-dioxide.

Molecular Properties

Compound Name3-tert-butyl-6-propan-2-yl-1,2-benzothiazole 1,1-dioxide
PubChem CID21048533
Molecular FormulaC14H19NO2S
Molecular Weight265.38 g/mol
Exact Mass265.11
IUPAC Name3-tert-butyl-6-propan-2-yl-1,2-benzothiazole 1,1-dioxide
SMILESCC(C)c1ccc2c(c1)S(=O)(=O)N=C2C(C)(C)C
InChIInChI=1S/C14H19NO2S/c1-9(2)10-6-7-11-12(8-10)18(16,17)15-13(11)14(3,4)5/h6-9H,1-5H3
InChIKeyXMOBPCFJYZDNHV-UHFFFAOYSA-N
XLogP3.35
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-6-propan-2-yl-1,2-benzothiazole 1,1-dioxide?
The IUPAC name of 3-tert-butyl-6-propan-2-yl-1,2-benzothiazole 1,1-dioxide (CID 21048533) is 3-tert-butyl-6-propan-2-yl-1,2-benzothiazole 1,1-dioxide.
What is the SMILES notation for 3-tert-butyl-6-propan-2-yl-1,2-benzothiazole 1,1-dioxide?
The canonical SMILES for 3-tert-butyl-6-propan-2-yl-1,2-benzothiazole 1,1-dioxide is CC(C)c1ccc2c(c1)S(=O)(=O)N=C2C(C)(C)C.
What is the InChIKey of 3-tert-butyl-6-propan-2-yl-1,2-benzothiazole 1,1-dioxide?
The InChIKey is XMOBPCFJYZDNHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2S/c1-9(2)10-6-7-11-12(8-10)18(16,17)15-13(11)14(3,4)5/h6-9H,1-5H3.
What are the key properties of 3-tert-butyl-6-propan-2-yl-1,2-benzothiazole 1,1-dioxide?
3-tert-butyl-6-propan-2-yl-1,2-benzothiazole 1,1-dioxide has a molecular weight of 265.38 g/mol, XLogP of 3.35, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-6-propan-2-yl-1,2-benzothiazole 1,1-dioxide is sourced from PubChem (CID 21048533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).