2-(2-benzylsulfonylethylsulfanyl)-1,3-benzoxazole

C16H15NO3S2 — CID 894278

IUPAC2-(2-benzylsulfonylethylsulfanyl)-1,3-benzoxazole
SMILESO=S(=O)(CCSc1nc2ccccc2o1)Cc1ccccc1
InChIInChI=1S/C16H15NO3S2/c18-22(19,12-13-6-2-1-3-7-13)11-10-21-16-17-14-8-4-5-9-15(14)20-16/h1-9H,10-12H2
InChIKeyVMLDMPXFBBTXHF-UHFFFAOYSA-N
MW333.43 g/mol
LogP3.53
Rot. Bonds6

About 2-(2-benzylsulfonylethylsulfanyl)-1,3-benzoxazole

2-(2-benzylsulfonylethylsulfanyl)-1,3-benzoxazole (PubChem CID 894278) has the molecular formula C16H15NO3S2 and a molecular weight of 333.43 g/mol. Its IUPAC name is 2-(2-benzylsulfonylethylsulfanyl)-1,3-benzoxazole.

Molecular Properties

Compound Name2-(2-benzylsulfonylethylsulfanyl)-1,3-benzoxazole
PubChem CID894278
Molecular FormulaC16H15NO3S2
Molecular Weight333.43 g/mol
Exact Mass333.05
IUPAC Name2-(2-benzylsulfonylethylsulfanyl)-1,3-benzoxazole
SMILESO=S(=O)(CCSc1nc2ccccc2o1)Cc1ccccc1
InChIInChI=1S/C16H15NO3S2/c18-22(19,12-13-6-2-1-3-7-13)11-10-21-16-17-14-8-4-5-9-15(14)20-16/h1-9H,10-12H2
InChIKeyVMLDMPXFBBTXHF-UHFFFAOYSA-N
XLogP3.53
TPSA60.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-benzylsulfonylethylsulfanyl)-1,3-benzoxazole?
The IUPAC name of 2-(2-benzylsulfonylethylsulfanyl)-1,3-benzoxazole (CID 894278) is 2-(2-benzylsulfonylethylsulfanyl)-1,3-benzoxazole.
What is the SMILES notation for 2-(2-benzylsulfonylethylsulfanyl)-1,3-benzoxazole?
The canonical SMILES for 2-(2-benzylsulfonylethylsulfanyl)-1,3-benzoxazole is O=S(=O)(CCSc1nc2ccccc2o1)Cc1ccccc1.
What is the InChIKey of 2-(2-benzylsulfonylethylsulfanyl)-1,3-benzoxazole?
The InChIKey is VMLDMPXFBBTXHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO3S2/c18-22(19,12-13-6-2-1-3-7-13)11-10-21-16-17-14-8-4-5-9-15(14)20-16/h1-9H,10-12H2.
What are the key properties of 2-(2-benzylsulfonylethylsulfanyl)-1,3-benzoxazole?
2-(2-benzylsulfonylethylsulfanyl)-1,3-benzoxazole has a molecular weight of 333.43 g/mol, XLogP of 3.53, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-benzylsulfonylethylsulfanyl)-1,3-benzoxazole is sourced from PubChem (CID 894278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).