(2-ethylsulfanyl-1,3-benzoxazol-4-yl) acetate

C11H11NO3S — CID 119087773

IUPAC(2-ethylsulfanyl-1,3-benzoxazol-4-yl) acetate
SMILESCCSc1nc2c(OC(C)=O)cccc2o1
InChIInChI=1S/C11H11NO3S/c1-3-16-11-12-10-8(14-7(2)13)5-4-6-9(10)15-11/h4-6H,3H2,1-2H3
InChIKeyJGWBNFCNRQSFRV-UHFFFAOYSA-N
MW237.28 g/mol
LogP2.87
Rot. Bonds3

About (2-ethylsulfanyl-1,3-benzoxazol-4-yl) acetate

(2-ethylsulfanyl-1,3-benzoxazol-4-yl) acetate (PubChem CID 119087773) has the molecular formula C11H11NO3S and a molecular weight of 237.28 g/mol. Its IUPAC name is (2-ethylsulfanyl-1,3-benzoxazol-4-yl) acetate.

Molecular Properties

Compound Name(2-ethylsulfanyl-1,3-benzoxazol-4-yl) acetate
PubChem CID119087773
Molecular FormulaC11H11NO3S
Molecular Weight237.28 g/mol
Exact Mass237.05
IUPAC Name(2-ethylsulfanyl-1,3-benzoxazol-4-yl) acetate
SMILESCCSc1nc2c(OC(C)=O)cccc2o1
InChIInChI=1S/C11H11NO3S/c1-3-16-11-12-10-8(14-7(2)13)5-4-6-9(10)15-11/h4-6H,3H2,1-2H3
InChIKeyJGWBNFCNRQSFRV-UHFFFAOYSA-N
XLogP2.87
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.28
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-ethylsulfanyl-1,3-benzoxazol-4-yl) acetate?
The IUPAC name of (2-ethylsulfanyl-1,3-benzoxazol-4-yl) acetate (CID 119087773) is (2-ethylsulfanyl-1,3-benzoxazol-4-yl) acetate.
What is the SMILES notation for (2-ethylsulfanyl-1,3-benzoxazol-4-yl) acetate?
The canonical SMILES for (2-ethylsulfanyl-1,3-benzoxazol-4-yl) acetate is CCSc1nc2c(OC(C)=O)cccc2o1.
What is the InChIKey of (2-ethylsulfanyl-1,3-benzoxazol-4-yl) acetate?
The InChIKey is JGWBNFCNRQSFRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO3S/c1-3-16-11-12-10-8(14-7(2)13)5-4-6-9(10)15-11/h4-6H,3H2,1-2H3.
What are the key properties of (2-ethylsulfanyl-1,3-benzoxazol-4-yl) acetate?
(2-ethylsulfanyl-1,3-benzoxazol-4-yl) acetate has a molecular weight of 237.28 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethylsulfanyl-1,3-benzoxazol-4-yl) acetate is sourced from PubChem (CID 119087773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).