5-ethylsulfonyl-2-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-benzoxazole

C19H19NO3S — CID 53238601

IUPAC5-ethylsulfonyl-2-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-benzoxazole
SMILESCCS(=O)(=O)c1ccc2oc(-c3ccc4c(c3)CCCC4)nc2c1
InChIInChI=1S/C19H19NO3S/c1-2-24(21,22)16-9-10-18-17(12-16)20-19(23-18)15-8-7-13-5-3-4-6-14(13)11-15/h7-12H,2-6H2,1H3
InChIKeyITZYVLWACKUZSC-UHFFFAOYSA-N
MW341.43 g/mol
LogP4.17
Rot. Bonds3

About 5-ethylsulfonyl-2-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-benzoxazole

5-ethylsulfonyl-2-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-benzoxazole (PubChem CID 53238601) has the molecular formula C19H19NO3S and a molecular weight of 341.43 g/mol. Its IUPAC name is 5-ethylsulfonyl-2-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-benzoxazole.

Molecular Properties

Compound Name5-ethylsulfonyl-2-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-benzoxazole
PubChem CID53238601
Molecular FormulaC19H19NO3S
Molecular Weight341.43 g/mol
Exact Mass341.11
IUPAC Name5-ethylsulfonyl-2-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-benzoxazole
SMILESCCS(=O)(=O)c1ccc2oc(-c3ccc4c(c3)CCCC4)nc2c1
InChIInChI=1S/C19H19NO3S/c1-2-24(21,22)16-9-10-18-17(12-16)20-19(23-18)15-8-7-13-5-3-4-6-14(13)11-15/h7-12H,2-6H2,1H3
InChIKeyITZYVLWACKUZSC-UHFFFAOYSA-N
XLogP4.17
TPSA60.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-ethylsulfonyl-2-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-benzoxazole?
The IUPAC name of 5-ethylsulfonyl-2-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-benzoxazole (CID 53238601) is 5-ethylsulfonyl-2-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-benzoxazole.
What is the SMILES notation for 5-ethylsulfonyl-2-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-benzoxazole?
The canonical SMILES for 5-ethylsulfonyl-2-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-benzoxazole is CCS(=O)(=O)c1ccc2oc(-c3ccc4c(c3)CCCC4)nc2c1.
What is the InChIKey of 5-ethylsulfonyl-2-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-benzoxazole?
The InChIKey is ITZYVLWACKUZSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO3S/c1-2-24(21,22)16-9-10-18-17(12-16)20-19(23-18)15-8-7-13-5-3-4-6-14(13)11-15/h7-12H,2-6H2,1H3.
What are the key properties of 5-ethylsulfonyl-2-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-benzoxazole?
5-ethylsulfonyl-2-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-benzoxazole has a molecular weight of 341.43 g/mol, XLogP of 4.17, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethylsulfonyl-2-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-benzoxazole is sourced from PubChem (CID 53238601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).