4-[(3,4-dimethoxyphenyl)methylamino]-1,1-dioxothiolan-3-ol

C13H19NO5S — CID 60665905

IUPAC4-[(3,4-dimethoxyphenyl)methylamino]-1,1-dioxothiolan-3-ol
SMILESCOc1ccc(CNC2CS(=O)(=O)CC2O)cc1OC
InChIInChI=1S/C13H19NO5S/c1-18-12-4-3-9(5-13(12)19-2)6-14-10-7-20(16,17)8-11(10)15/h3-5,10-11,14-15H,6-8H2,1-2H3
InChIKeyIRFFQSAMAORKOT-UHFFFAOYSA-N
MW301.36 g/mol
LogP-0.05
Rot. Bonds5

About 4-[(3,4-dimethoxyphenyl)methylamino]-1,1-dioxothiolan-3-ol

4-[(3,4-dimethoxyphenyl)methylamino]-1,1-dioxothiolan-3-ol (PubChem CID 60665905) has the molecular formula C13H19NO5S and a molecular weight of 301.36 g/mol. Its IUPAC name is 4-[(3,4-dimethoxyphenyl)methylamino]-1,1-dioxothiolan-3-ol.

Molecular Properties

Compound Name4-[(3,4-dimethoxyphenyl)methylamino]-1,1-dioxothiolan-3-ol
PubChem CID60665905
Molecular FormulaC13H19NO5S
Molecular Weight301.36 g/mol
Exact Mass301.10
IUPAC Name4-[(3,4-dimethoxyphenyl)methylamino]-1,1-dioxothiolan-3-ol
SMILESCOc1ccc(CNC2CS(=O)(=O)CC2O)cc1OC
InChIInChI=1S/C13H19NO5S/c1-18-12-4-3-9(5-13(12)19-2)6-14-10-7-20(16,17)8-11(10)15/h3-5,10-11,14-15H,6-8H2,1-2H3
InChIKeyIRFFQSAMAORKOT-UHFFFAOYSA-N
XLogP-0.05
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.36
LogP ≤ 5-0.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[(3,4-dimethoxyphenyl)methylamino]-1,1-dioxothiolan-3-ol with MolForge

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Related Compounds

(3S,4S)-4-[[4-methoxy-3-[(3-methylphenyl)methoxy]phenyl]methylamino]-1,1-dioxothiolan-3-ol
CID 39794150
(3S,4S)-4-[[3-[(2-fluorophenyl)methoxy]-4-methoxyphenyl]methylamino]-1,1-dioxothiolan-3-ol
CID 39752348
N-[(3,4-dimethoxyphenyl)methyl]-4-(4-ethylphenyl)sulfonyl-1,1-dioxothiolan-3-amine
CID 45370257
(3S,4R)-N-[(3,4-dimethoxyphenyl)methyl]-4-(4-methoxyphenyl)sulfonyl-1,1-dioxothiolan-3-amine
CID 20897947
4-[(4-hydroxyphenyl)methylamino]-1,1-dioxothiolan-3-ol
CID 114331750
(3S,4S)-4-[(3-ethylsulfanylphenyl)methylamino]-1,1-dioxothiolan-3-ol
CID 167925671
N-[(3S,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-(3,4-dimethoxyphenyl)acetamide
CID 41091120
(3S,4S)-4-[(3-fluorophenyl)methylamino]-1,1-dioxothiolan-3-ol
CID 51890029
(3R,4R)-4-[(3-fluorophenyl)methylamino]-1,1-dioxothiolan-3-ol
CID 51890027
(3S,4R)-N-(1,3-benzodioxol-5-ylmethyl)-4-(3,4-dimethoxyphenyl)sulfonyl-1,1-dioxothiolan-3-amine
CID 21006750
N-[(3,4-dimethoxyphenyl)methyl]-2-ethylcyclopentan-1-amine
CID 115691314
N-[(3,4-dimethoxyphenyl)methyl]-2,5-dimethylcyclohexan-1-amine
CID 64774950

Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-dimethoxyphenyl)methylamino]-1,1-dioxothiolan-3-ol?
The IUPAC name of 4-[(3,4-dimethoxyphenyl)methylamino]-1,1-dioxothiolan-3-ol (CID 60665905) is 4-[(3,4-dimethoxyphenyl)methylamino]-1,1-dioxothiolan-3-ol.
What is the SMILES notation for 4-[(3,4-dimethoxyphenyl)methylamino]-1,1-dioxothiolan-3-ol?
The canonical SMILES for 4-[(3,4-dimethoxyphenyl)methylamino]-1,1-dioxothiolan-3-ol is COc1ccc(CNC2CS(=O)(=O)CC2O)cc1OC.
What is the InChIKey of 4-[(3,4-dimethoxyphenyl)methylamino]-1,1-dioxothiolan-3-ol?
The InChIKey is IRFFQSAMAORKOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO5S/c1-18-12-4-3-9(5-13(12)19-2)6-14-10-7-20(16,17)8-11(10)15/h3-5,10-11,14-15H,6-8H2,1-2H3.
What are the key properties of 4-[(3,4-dimethoxyphenyl)methylamino]-1,1-dioxothiolan-3-ol?
4-[(3,4-dimethoxyphenyl)methylamino]-1,1-dioxothiolan-3-ol has a molecular weight of 301.36 g/mol, XLogP of -0.05, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-dimethoxyphenyl)methylamino]-1,1-dioxothiolan-3-ol is sourced from PubChem (CID 60665905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).