4-[4-chloro-2-methoxy-6-(methylaminomethyl)phenoxy]-1,1-dioxothiolan-3-ol

C13H18ClNO5S — CID 104664417

IUPAC4-[4-chloro-2-methoxy-6-(methylaminomethyl)phenoxy]-1,1-dioxothiolan-3-ol
SMILESCNCc1cc(Cl)cc(OC)c1OC1CS(=O)(=O)CC1O
InChIInChI=1S/C13H18ClNO5S/c1-15-5-8-3-9(14)4-11(19-2)13(8)20-12-7-21(17,18)6-10(12)16/h3-4,10,12,15-16H,5-7H2,1-2H3
InChIKeyUOXRILQINZHRSI-UHFFFAOYSA-N
MW335.81 g/mol
LogP0.60
Rot. Bonds5

About 4-[4-chloro-2-methoxy-6-(methylaminomethyl)phenoxy]-1,1-dioxothiolan-3-ol

4-[4-chloro-2-methoxy-6-(methylaminomethyl)phenoxy]-1,1-dioxothiolan-3-ol (PubChem CID 104664417) has the molecular formula C13H18ClNO5S and a molecular weight of 335.81 g/mol. Its IUPAC name is 4-[4-chloro-2-methoxy-6-(methylaminomethyl)phenoxy]-1,1-dioxothiolan-3-ol.

Molecular Properties

Compound Name4-[4-chloro-2-methoxy-6-(methylaminomethyl)phenoxy]-1,1-dioxothiolan-3-ol
PubChem CID104664417
Molecular FormulaC13H18ClNO5S
Molecular Weight335.81 g/mol
Exact Mass335.06
IUPAC Name4-[4-chloro-2-methoxy-6-(methylaminomethyl)phenoxy]-1,1-dioxothiolan-3-ol
SMILESCNCc1cc(Cl)cc(OC)c1OC1CS(=O)(=O)CC1O
InChIInChI=1S/C13H18ClNO5S/c1-15-5-8-3-9(14)4-11(19-2)13(8)20-12-7-21(17,18)6-10(12)16/h3-4,10,12,15-16H,5-7H2,1-2H3
InChIKeyUOXRILQINZHRSI-UHFFFAOYSA-N
XLogP0.60
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.81
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[2-bromo-6-methoxy-4-(methylaminomethyl)phenoxy]-1,1-dioxothiolan-3-ol
CID 60887150
3-[4-chloro-2-methoxy-6-(methylaminomethyl)phenoxy]oxolan-2-one
CID 104664493
4-[2-(hydroxymethyl)-6-methoxyphenoxy]-1,1-dioxothiolan-3-ol
CID 60884886
1-(2-butan-2-yloxy-5-chloro-3-methoxyphenyl)-N-methylmethanamine
CID 104664508
methyl 3-[4-chloro-2-methoxy-6-(methylaminomethyl)phenoxy]propanoate
CID 104664543
3,5-dichloro-2-(4-hydroxy-1,1-dioxothiolan-3-yl)oxybenzoic acid
CID 60884471
1-(2-but-3-en-2-yloxy-5-chloro-3-methoxyphenyl)-N-methylmethanamine
CID 104664390
4-[4-chloro-2-methoxy-6-(methylaminomethyl)phenoxy]-N-methylbutanamide
CID 104664360
1-[5-chloro-2-(ethoxymethoxy)-3-methoxyphenyl]-N-methylmethanamine
CID 104664444
1-(5-chloro-2-cyclobutyloxy-3-methoxyphenyl)-N-methoxymethanamine
CID 117432330
4-[4-chloro-2-methoxy-6-(methylaminomethyl)phenoxy]-N,N-dimethylbutanamide
CID 104664419
4-[2-(hydroxymethyl)-5-methoxyphenoxy]-1,1-dioxothiolan-3-ol
CID 61268867

Frequently Asked Questions

What is the IUPAC name of 4-[4-chloro-2-methoxy-6-(methylaminomethyl)phenoxy]-1,1-dioxothiolan-3-ol?
The IUPAC name of 4-[4-chloro-2-methoxy-6-(methylaminomethyl)phenoxy]-1,1-dioxothiolan-3-ol (CID 104664417) is 4-[4-chloro-2-methoxy-6-(methylaminomethyl)phenoxy]-1,1-dioxothiolan-3-ol.
What is the SMILES notation for 4-[4-chloro-2-methoxy-6-(methylaminomethyl)phenoxy]-1,1-dioxothiolan-3-ol?
The canonical SMILES for 4-[4-chloro-2-methoxy-6-(methylaminomethyl)phenoxy]-1,1-dioxothiolan-3-ol is CNCc1cc(Cl)cc(OC)c1OC1CS(=O)(=O)CC1O.
What is the InChIKey of 4-[4-chloro-2-methoxy-6-(methylaminomethyl)phenoxy]-1,1-dioxothiolan-3-ol?
The InChIKey is UOXRILQINZHRSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO5S/c1-15-5-8-3-9(14)4-11(19-2)13(8)20-12-7-21(17,18)6-10(12)16/h3-4,10,12,15-16H,5-7H2,1-2H3.
What are the key properties of 4-[4-chloro-2-methoxy-6-(methylaminomethyl)phenoxy]-1,1-dioxothiolan-3-ol?
4-[4-chloro-2-methoxy-6-(methylaminomethyl)phenoxy]-1,1-dioxothiolan-3-ol has a molecular weight of 335.81 g/mol, XLogP of 0.60, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-chloro-2-methoxy-6-(methylaminomethyl)phenoxy]-1,1-dioxothiolan-3-ol is sourced from PubChem (CID 104664417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).