2-ethylsulfonyl-2-propyl-3H-1,3-benzoxazole

C12H17NO3S — CID 90300803

IUPAC2-ethylsulfonyl-2-propyl-3H-1,3-benzoxazole
SMILESCCCC1(S(=O)(=O)CC)Nc2ccccc2O1
InChIInChI=1S/C12H17NO3S/c1-3-9-12(17(14,15)4-2)13-10-7-5-6-8-11(10)16-12/h5-8,13H,3-4,9H2,1-2H3
InChIKeyQIBOLTGGJBCNJZ-UHFFFAOYSA-N
MW255.34 g/mol
LogP2.38
Rot. Bonds4

About 2-ethylsulfonyl-2-propyl-3H-1,3-benzoxazole

2-ethylsulfonyl-2-propyl-3H-1,3-benzoxazole (PubChem CID 90300803) has the molecular formula C12H17NO3S and a molecular weight of 255.34 g/mol. Its IUPAC name is 2-ethylsulfonyl-2-propyl-3H-1,3-benzoxazole.

Molecular Properties

Compound Name2-ethylsulfonyl-2-propyl-3H-1,3-benzoxazole
PubChem CID90300803
Molecular FormulaC12H17NO3S
Molecular Weight255.34 g/mol
Exact Mass255.09
IUPAC Name2-ethylsulfonyl-2-propyl-3H-1,3-benzoxazole
SMILESCCCC1(S(=O)(=O)CC)Nc2ccccc2O1
InChIInChI=1S/C12H17NO3S/c1-3-9-12(17(14,15)4-2)13-10-7-5-6-8-11(10)16-12/h5-8,13H,3-4,9H2,1-2H3
InChIKeyQIBOLTGGJBCNJZ-UHFFFAOYSA-N
XLogP2.38
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfonyl-2-propyl-3H-1,3-benzoxazole?
The IUPAC name of 2-ethylsulfonyl-2-propyl-3H-1,3-benzoxazole (CID 90300803) is 2-ethylsulfonyl-2-propyl-3H-1,3-benzoxazole.
What is the SMILES notation for 2-ethylsulfonyl-2-propyl-3H-1,3-benzoxazole?
The canonical SMILES for 2-ethylsulfonyl-2-propyl-3H-1,3-benzoxazole is CCCC1(S(=O)(=O)CC)Nc2ccccc2O1.
What is the InChIKey of 2-ethylsulfonyl-2-propyl-3H-1,3-benzoxazole?
The InChIKey is QIBOLTGGJBCNJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3S/c1-3-9-12(17(14,15)4-2)13-10-7-5-6-8-11(10)16-12/h5-8,13H,3-4,9H2,1-2H3.
What are the key properties of 2-ethylsulfonyl-2-propyl-3H-1,3-benzoxazole?
2-ethylsulfonyl-2-propyl-3H-1,3-benzoxazole has a molecular weight of 255.34 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfonyl-2-propyl-3H-1,3-benzoxazole is sourced from PubChem (CID 90300803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).