2-[1-(2-methylsulfonylphenyl)sulfanylethyl]-1,3-benzoxazole

C16H15NO3S2 — CID 75448154

IUPAC2-[1-(2-methylsulfonylphenyl)sulfanylethyl]-1,3-benzoxazole
SMILESCC(Sc1ccccc1S(C)(=O)=O)c1nc2ccccc2o1
InChIInChI=1S/C16H15NO3S2/c1-11(16-17-12-7-3-4-8-13(12)20-16)21-14-9-5-6-10-15(14)22(2,18)19/h3-11H,1-2H3
InChIKeyHZRSZLKFMLIUNA-UHFFFAOYSA-N
MW333.43 g/mol
LogP4.08
Rot. Bonds4

About 2-[1-(2-methylsulfonylphenyl)sulfanylethyl]-1,3-benzoxazole

2-[1-(2-methylsulfonylphenyl)sulfanylethyl]-1,3-benzoxazole (PubChem CID 75448154) has the molecular formula C16H15NO3S2 and a molecular weight of 333.43 g/mol. Its IUPAC name is 2-[1-(2-methylsulfonylphenyl)sulfanylethyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[1-(2-methylsulfonylphenyl)sulfanylethyl]-1,3-benzoxazole
PubChem CID75448154
Molecular FormulaC16H15NO3S2
Molecular Weight333.43 g/mol
Exact Mass333.05
IUPAC Name2-[1-(2-methylsulfonylphenyl)sulfanylethyl]-1,3-benzoxazole
SMILESCC(Sc1ccccc1S(C)(=O)=O)c1nc2ccccc2o1
InChIInChI=1S/C16H15NO3S2/c1-11(16-17-12-7-3-4-8-13(12)20-16)21-14-9-5-6-10-15(14)22(2,18)19/h3-11H,1-2H3
InChIKeyHZRSZLKFMLIUNA-UHFFFAOYSA-N
XLogP4.08
TPSA60.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-methylsulfonylphenyl)sulfanylethyl]-1,3-benzoxazole?
The IUPAC name of 2-[1-(2-methylsulfonylphenyl)sulfanylethyl]-1,3-benzoxazole (CID 75448154) is 2-[1-(2-methylsulfonylphenyl)sulfanylethyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[1-(2-methylsulfonylphenyl)sulfanylethyl]-1,3-benzoxazole?
The canonical SMILES for 2-[1-(2-methylsulfonylphenyl)sulfanylethyl]-1,3-benzoxazole is CC(Sc1ccccc1S(C)(=O)=O)c1nc2ccccc2o1.
What is the InChIKey of 2-[1-(2-methylsulfonylphenyl)sulfanylethyl]-1,3-benzoxazole?
The InChIKey is HZRSZLKFMLIUNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO3S2/c1-11(16-17-12-7-3-4-8-13(12)20-16)21-14-9-5-6-10-15(14)22(2,18)19/h3-11H,1-2H3.
What are the key properties of 2-[1-(2-methylsulfonylphenyl)sulfanylethyl]-1,3-benzoxazole?
2-[1-(2-methylsulfonylphenyl)sulfanylethyl]-1,3-benzoxazole has a molecular weight of 333.43 g/mol, XLogP of 4.08, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-methylsulfonylphenyl)sulfanylethyl]-1,3-benzoxazole is sourced from PubChem (CID 75448154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).