5-[1-[(3-methyl-1,1-dioxothiolan-3-yl)amino]ethyl]benzene-1,3-diol

C13H19NO4S — CID 107705503

IUPAC5-[1-[(3-methyl-1,1-dioxothiolan-3-yl)amino]ethyl]benzene-1,3-diol
SMILESCC(NC1(C)CCS(=O)(=O)C1)c1cc(O)cc(O)c1
InChIInChI=1S/C13H19NO4S/c1-9(10-5-11(15)7-12(16)6-10)14-13(2)3-4-19(17,18)8-13/h5-7,9,14-16H,3-4,8H2,1-2H3
InChIKeyOQIWTNLJVCQWMS-UHFFFAOYSA-N
MW285.37 g/mol
LogP1.33
Rot. Bonds3

About 5-[1-[(3-methyl-1,1-dioxothiolan-3-yl)amino]ethyl]benzene-1,3-diol

5-[1-[(3-methyl-1,1-dioxothiolan-3-yl)amino]ethyl]benzene-1,3-diol (PubChem CID 107705503) has the molecular formula C13H19NO4S and a molecular weight of 285.37 g/mol. Its IUPAC name is 5-[1-[(3-methyl-1,1-dioxothiolan-3-yl)amino]ethyl]benzene-1,3-diol.

Molecular Properties

Compound Name5-[1-[(3-methyl-1,1-dioxothiolan-3-yl)amino]ethyl]benzene-1,3-diol
PubChem CID107705503
Molecular FormulaC13H19NO4S
Molecular Weight285.37 g/mol
Exact Mass285.10
IUPAC Name5-[1-[(3-methyl-1,1-dioxothiolan-3-yl)amino]ethyl]benzene-1,3-diol
SMILESCC(NC1(C)CCS(=O)(=O)C1)c1cc(O)cc(O)c1
InChIInChI=1S/C13H19NO4S/c1-9(10-5-11(15)7-12(16)6-10)14-13(2)3-4-19(17,18)8-13/h5-7,9,14-16H,3-4,8H2,1-2H3
InChIKeyOQIWTNLJVCQWMS-UHFFFAOYSA-N
XLogP1.33
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[(3-methyl-1,1-dioxothiolan-3-yl)amino]ethyl]benzene-1,3-diol?
The IUPAC name of 5-[1-[(3-methyl-1,1-dioxothiolan-3-yl)amino]ethyl]benzene-1,3-diol (CID 107705503) is 5-[1-[(3-methyl-1,1-dioxothiolan-3-yl)amino]ethyl]benzene-1,3-diol.
What is the SMILES notation for 5-[1-[(3-methyl-1,1-dioxothiolan-3-yl)amino]ethyl]benzene-1,3-diol?
The canonical SMILES for 5-[1-[(3-methyl-1,1-dioxothiolan-3-yl)amino]ethyl]benzene-1,3-diol is CC(NC1(C)CCS(=O)(=O)C1)c1cc(O)cc(O)c1.
What is the InChIKey of 5-[1-[(3-methyl-1,1-dioxothiolan-3-yl)amino]ethyl]benzene-1,3-diol?
The InChIKey is OQIWTNLJVCQWMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4S/c1-9(10-5-11(15)7-12(16)6-10)14-13(2)3-4-19(17,18)8-13/h5-7,9,14-16H,3-4,8H2,1-2H3.
What are the key properties of 5-[1-[(3-methyl-1,1-dioxothiolan-3-yl)amino]ethyl]benzene-1,3-diol?
5-[1-[(3-methyl-1,1-dioxothiolan-3-yl)amino]ethyl]benzene-1,3-diol has a molecular weight of 285.37 g/mol, XLogP of 1.33, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(3-methyl-1,1-dioxothiolan-3-yl)amino]ethyl]benzene-1,3-diol is sourced from PubChem (CID 107705503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).