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

C11H13NO3S2 — CID 893747

IUPAC2-(2-ethylsulfonylethylsulfanyl)-1,3-benzoxazole
SMILESCCS(=O)(=O)CCSc1nc2ccccc2o1
InChIInChI=1S/C11H13NO3S2/c1-2-17(13,14)8-7-16-11-12-9-5-3-4-6-10(9)15-11/h3-6H,2,7-8H2,1H3
InChIKeySZJUATBTCPUOFV-UHFFFAOYSA-N
MW271.36 g/mol
LogP2.35
Rot. Bonds5

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

2-(2-ethylsulfonylethylsulfanyl)-1,3-benzoxazole (PubChem CID 893747) has the molecular formula C11H13NO3S2 and a molecular weight of 271.36 g/mol. Its IUPAC name is 2-(2-ethylsulfonylethylsulfanyl)-1,3-benzoxazole.

Molecular Properties

Compound Name2-(2-ethylsulfonylethylsulfanyl)-1,3-benzoxazole
PubChem CID893747
Molecular FormulaC11H13NO3S2
Molecular Weight271.36 g/mol
Exact Mass271.03
IUPAC Name2-(2-ethylsulfonylethylsulfanyl)-1,3-benzoxazole
SMILESCCS(=O)(=O)CCSc1nc2ccccc2o1
InChIInChI=1S/C11H13NO3S2/c1-2-17(13,14)8-7-16-11-12-9-5-3-4-6-10(9)15-11/h3-6H,2,7-8H2,1H3
InChIKeySZJUATBTCPUOFV-UHFFFAOYSA-N
XLogP2.35
TPSA60.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-ethylsulfonylethylsulfanyl)-1,3-benzoxazole?
The IUPAC name of 2-(2-ethylsulfonylethylsulfanyl)-1,3-benzoxazole (CID 893747) is 2-(2-ethylsulfonylethylsulfanyl)-1,3-benzoxazole.
What is the SMILES notation for 2-(2-ethylsulfonylethylsulfanyl)-1,3-benzoxazole?
The canonical SMILES for 2-(2-ethylsulfonylethylsulfanyl)-1,3-benzoxazole is CCS(=O)(=O)CCSc1nc2ccccc2o1.
What is the InChIKey of 2-(2-ethylsulfonylethylsulfanyl)-1,3-benzoxazole?
The InChIKey is SZJUATBTCPUOFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3S2/c1-2-17(13,14)8-7-16-11-12-9-5-3-4-6-10(9)15-11/h3-6H,2,7-8H2,1H3.
What are the key properties of 2-(2-ethylsulfonylethylsulfanyl)-1,3-benzoxazole?
2-(2-ethylsulfonylethylsulfanyl)-1,3-benzoxazole has a molecular weight of 271.36 g/mol, XLogP of 2.35, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethylsulfonylethylsulfanyl)-1,3-benzoxazole is sourced from PubChem (CID 893747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).