methyl 2-[(6-amino-1,3-benzoxazol-2-yl)methylsulfanyl]acetate

C11H12N2O3S — CID 79999281

IUPACmethyl 2-[(6-amino-1,3-benzoxazol-2-yl)methylsulfanyl]acetate
SMILESCOC(=O)CSCc1nc2ccc(N)cc2o1
InChIInChI=1S/C11H12N2O3S/c1-15-11(14)6-17-5-10-13-8-3-2-7(12)4-9(8)16-10/h2-4H,5-6,12H2,1H3
InChIKeyNQQWEVVIYITFMA-UHFFFAOYSA-N
MW252.29 g/mol
LogP1.82
Rot. Bonds4

About methyl 2-[(6-amino-1,3-benzoxazol-2-yl)methylsulfanyl]acetate

methyl 2-[(6-amino-1,3-benzoxazol-2-yl)methylsulfanyl]acetate (PubChem CID 79999281) has the molecular formula C11H12N2O3S and a molecular weight of 252.29 g/mol. Its IUPAC name is methyl 2-[(6-amino-1,3-benzoxazol-2-yl)methylsulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[(6-amino-1,3-benzoxazol-2-yl)methylsulfanyl]acetate
PubChem CID79999281
Molecular FormulaC11H12N2O3S
Molecular Weight252.29 g/mol
Exact Mass252.06
IUPAC Namemethyl 2-[(6-amino-1,3-benzoxazol-2-yl)methylsulfanyl]acetate
SMILESCOC(=O)CSCc1nc2ccc(N)cc2o1
InChIInChI=1S/C11H12N2O3S/c1-15-11(14)6-17-5-10-13-8-3-2-7(12)4-9(8)16-10/h2-4H,5-6,12H2,1H3
InChIKeyNQQWEVVIYITFMA-UHFFFAOYSA-N
XLogP1.82
TPSA78.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(6-amino-1,3-benzoxazol-2-yl)methylsulfanyl]acetate?
The IUPAC name of methyl 2-[(6-amino-1,3-benzoxazol-2-yl)methylsulfanyl]acetate (CID 79999281) is methyl 2-[(6-amino-1,3-benzoxazol-2-yl)methylsulfanyl]acetate.
What is the SMILES notation for methyl 2-[(6-amino-1,3-benzoxazol-2-yl)methylsulfanyl]acetate?
The canonical SMILES for methyl 2-[(6-amino-1,3-benzoxazol-2-yl)methylsulfanyl]acetate is COC(=O)CSCc1nc2ccc(N)cc2o1.
What is the InChIKey of methyl 2-[(6-amino-1,3-benzoxazol-2-yl)methylsulfanyl]acetate?
The InChIKey is NQQWEVVIYITFMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O3S/c1-15-11(14)6-17-5-10-13-8-3-2-7(12)4-9(8)16-10/h2-4H,5-6,12H2,1H3.
What are the key properties of methyl 2-[(6-amino-1,3-benzoxazol-2-yl)methylsulfanyl]acetate?
methyl 2-[(6-amino-1,3-benzoxazol-2-yl)methylsulfanyl]acetate has a molecular weight of 252.29 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(6-amino-1,3-benzoxazol-2-yl)methylsulfanyl]acetate is sourced from PubChem (CID 79999281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).