4-tert-butyl-2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1,3-thiazole

C15H17NOS2 — CID 106602125

IUPAC4-tert-butyl-2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1,3-thiazole
SMILESCC(C)(C)c1csc(C2CSc3ccccc3O2)n1
InChIInChI=1S/C15H17NOS2/c1-15(2,3)13-9-19-14(16-13)11-8-18-12-7-5-4-6-10(12)17-11/h4-7,9,11H,8H2,1-3H3
InChIKeyBPEGVIXWGVYTLX-UHFFFAOYSA-N
MW291.44 g/mol
LogP4.67
Rot. Bonds1

About 4-tert-butyl-2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1,3-thiazole

4-tert-butyl-2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1,3-thiazole (PubChem CID 106602125) has the molecular formula C15H17NOS2 and a molecular weight of 291.44 g/mol. Its IUPAC name is 4-tert-butyl-2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1,3-thiazole.

Molecular Properties

Compound Name4-tert-butyl-2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1,3-thiazole
PubChem CID106602125
Molecular FormulaC15H17NOS2
Molecular Weight291.44 g/mol
Exact Mass291.08
IUPAC Name4-tert-butyl-2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1,3-thiazole
SMILESCC(C)(C)c1csc(C2CSc3ccccc3O2)n1
InChIInChI=1S/C15H17NOS2/c1-15(2,3)13-9-19-14(16-13)11-8-18-12-7-5-4-6-10(12)17-11/h4-7,9,11H,8H2,1-3H3
InChIKeyBPEGVIXWGVYTLX-UHFFFAOYSA-N
XLogP4.67
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1,3-thiazole?
The IUPAC name of 4-tert-butyl-2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1,3-thiazole (CID 106602125) is 4-tert-butyl-2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1,3-thiazole.
What is the SMILES notation for 4-tert-butyl-2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1,3-thiazole?
The canonical SMILES for 4-tert-butyl-2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1,3-thiazole is CC(C)(C)c1csc(C2CSc3ccccc3O2)n1.
What is the InChIKey of 4-tert-butyl-2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1,3-thiazole?
The InChIKey is BPEGVIXWGVYTLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NOS2/c1-15(2,3)13-9-19-14(16-13)11-8-18-12-7-5-4-6-10(12)17-11/h4-7,9,11H,8H2,1-3H3.
What are the key properties of 4-tert-butyl-2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1,3-thiazole?
4-tert-butyl-2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1,3-thiazole has a molecular weight of 291.44 g/mol, XLogP of 4.67, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1,3-thiazole is sourced from PubChem (CID 106602125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).