2-ethylsulfanyl-5-morpholin-4-ylsulfonyl-1,3-benzoxazole

C13H16N2O4S2 — CID 2494474

IUPAC2-ethylsulfanyl-5-morpholin-4-ylsulfonyl-1,3-benzoxazole
SMILESCCSc1nc2cc(S(=O)(=O)N3CCOCC3)ccc2o1
InChIInChI=1S/C13H16N2O4S2/c1-2-20-13-14-11-9-10(3-4-12(11)19-13)21(16,17)15-5-7-18-8-6-15/h3-4,9H,2,5-8H2,1H3
InChIKeyFQISIJSJTHULAC-UHFFFAOYSA-N
MW328.42 g/mol
LogP1.96
Rot. Bonds4

About 2-ethylsulfanyl-5-morpholin-4-ylsulfonyl-1,3-benzoxazole

2-ethylsulfanyl-5-morpholin-4-ylsulfonyl-1,3-benzoxazole (PubChem CID 2494474) has the molecular formula C13H16N2O4S2 and a molecular weight of 328.42 g/mol. Its IUPAC name is 2-ethylsulfanyl-5-morpholin-4-ylsulfonyl-1,3-benzoxazole.

Molecular Properties

Compound Name2-ethylsulfanyl-5-morpholin-4-ylsulfonyl-1,3-benzoxazole
PubChem CID2494474
Molecular FormulaC13H16N2O4S2
Molecular Weight328.42 g/mol
Exact Mass328.06
IUPAC Name2-ethylsulfanyl-5-morpholin-4-ylsulfonyl-1,3-benzoxazole
SMILESCCSc1nc2cc(S(=O)(=O)N3CCOCC3)ccc2o1
InChIInChI=1S/C13H16N2O4S2/c1-2-20-13-14-11-9-10(3-4-12(11)19-13)21(16,17)15-5-7-18-8-6-15/h3-4,9H,2,5-8H2,1H3
InChIKeyFQISIJSJTHULAC-UHFFFAOYSA-N
XLogP1.96
TPSA72.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-5-morpholin-4-ylsulfonyl-1,3-benzoxazole?
The IUPAC name of 2-ethylsulfanyl-5-morpholin-4-ylsulfonyl-1,3-benzoxazole (CID 2494474) is 2-ethylsulfanyl-5-morpholin-4-ylsulfonyl-1,3-benzoxazole.
What is the SMILES notation for 2-ethylsulfanyl-5-morpholin-4-ylsulfonyl-1,3-benzoxazole?
The canonical SMILES for 2-ethylsulfanyl-5-morpholin-4-ylsulfonyl-1,3-benzoxazole is CCSc1nc2cc(S(=O)(=O)N3CCOCC3)ccc2o1.
What is the InChIKey of 2-ethylsulfanyl-5-morpholin-4-ylsulfonyl-1,3-benzoxazole?
The InChIKey is FQISIJSJTHULAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4S2/c1-2-20-13-14-11-9-10(3-4-12(11)19-13)21(16,17)15-5-7-18-8-6-15/h3-4,9H,2,5-8H2,1H3.
What are the key properties of 2-ethylsulfanyl-5-morpholin-4-ylsulfonyl-1,3-benzoxazole?
2-ethylsulfanyl-5-morpholin-4-ylsulfonyl-1,3-benzoxazole has a molecular weight of 328.42 g/mol, XLogP of 1.96, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-5-morpholin-4-ylsulfonyl-1,3-benzoxazole is sourced from PubChem (CID 2494474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).