3-(3,5-dimethylthiophen-2-yl)-2,1-benzoxazole

C13H11NOS — CID 13113654

IUPAC3-(3,5-dimethylthiophen-2-yl)-2,1-benzoxazole
SMILESCc1cc(C)c(-c2onc3ccccc23)s1
InChIInChI=1S/C13H11NOS/c1-8-7-9(2)16-13(8)12-10-5-3-4-6-11(10)14-15-12/h3-7H,1-2H3
InChIKeyVDZYDXZJXBBCRC-UHFFFAOYSA-N
MW229.30 g/mol
LogP4.17
Rot. Bonds1

About 3-(3,5-dimethylthiophen-2-yl)-2,1-benzoxazole

3-(3,5-dimethylthiophen-2-yl)-2,1-benzoxazole (PubChem CID 13113654) has the molecular formula C13H11NOS and a molecular weight of 229.30 g/mol. Its IUPAC name is 3-(3,5-dimethylthiophen-2-yl)-2,1-benzoxazole.

Molecular Properties

Compound Name3-(3,5-dimethylthiophen-2-yl)-2,1-benzoxazole
PubChem CID13113654
Molecular FormulaC13H11NOS
Molecular Weight229.30 g/mol
Exact Mass229.06
IUPAC Name3-(3,5-dimethylthiophen-2-yl)-2,1-benzoxazole
SMILESCc1cc(C)c(-c2onc3ccccc23)s1
InChIInChI=1S/C13H11NOS/c1-8-7-9(2)16-13(8)12-10-5-3-4-6-11(10)14-15-12/h3-7H,1-2H3
InChIKeyVDZYDXZJXBBCRC-UHFFFAOYSA-N
XLogP4.17
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.30
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethylthiophen-2-yl)-2,1-benzoxazole?
The IUPAC name of 3-(3,5-dimethylthiophen-2-yl)-2,1-benzoxazole (CID 13113654) is 3-(3,5-dimethylthiophen-2-yl)-2,1-benzoxazole.
What is the SMILES notation for 3-(3,5-dimethylthiophen-2-yl)-2,1-benzoxazole?
The canonical SMILES for 3-(3,5-dimethylthiophen-2-yl)-2,1-benzoxazole is Cc1cc(C)c(-c2onc3ccccc23)s1.
What is the InChIKey of 3-(3,5-dimethylthiophen-2-yl)-2,1-benzoxazole?
The InChIKey is VDZYDXZJXBBCRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NOS/c1-8-7-9(2)16-13(8)12-10-5-3-4-6-11(10)14-15-12/h3-7H,1-2H3.
What are the key properties of 3-(3,5-dimethylthiophen-2-yl)-2,1-benzoxazole?
3-(3,5-dimethylthiophen-2-yl)-2,1-benzoxazole has a molecular weight of 229.30 g/mol, XLogP of 4.17, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethylthiophen-2-yl)-2,1-benzoxazole is sourced from PubChem (CID 13113654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).