4-chloro-2-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-6-methoxyphenol

C13H18ClNO4S — CID 104637884

IUPAC4-chloro-2-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-6-methoxyphenol
SMILESCOc1cc(Cl)cc(CN(C)C2CCS(=O)(=O)C2)c1O
InChIInChI=1S/C13H18ClNO4S/c1-15(11-3-4-20(17,18)8-11)7-9-5-10(14)6-12(19-2)13(9)16/h5-6,11,16H,3-4,7-8H2,1-2H3
InChIKeyDHHXKGUCOFVFJQ-UHFFFAOYSA-N
MW319.81 g/mol
LogP1.67
Rot. Bonds4

About 4-chloro-2-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-6-methoxyphenol

4-chloro-2-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-6-methoxyphenol (PubChem CID 104637884) has the molecular formula C13H18ClNO4S and a molecular weight of 319.81 g/mol. Its IUPAC name is 4-chloro-2-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-6-methoxyphenol.

Molecular Properties

Compound Name4-chloro-2-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-6-methoxyphenol
PubChem CID104637884
Molecular FormulaC13H18ClNO4S
Molecular Weight319.81 g/mol
Exact Mass319.06
IUPAC Name4-chloro-2-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-6-methoxyphenol
SMILESCOc1cc(Cl)cc(CN(C)C2CCS(=O)(=O)C2)c1O
InChIInChI=1S/C13H18ClNO4S/c1-15(11-3-4-20(17,18)8-11)7-9-5-10(14)6-12(19-2)13(9)16/h5-6,11,16H,3-4,7-8H2,1-2H3
InChIKeyDHHXKGUCOFVFJQ-UHFFFAOYSA-N
XLogP1.67
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.81
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

4-chloro-2-methoxy-6-[[methyl(oxan-4-yl)amino]methyl]phenol
CID 104643527
2-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-4-methoxyphenol
CID 82981858
3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-4-methoxybenzaldehyde
CID 62017766
2-(5-chloro-2-methoxyphenyl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 110767252
N-[(3-bromo-4-methoxyphenyl)methyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 60669797
2-[[(4-aminocyclohexyl)-ethylamino]methyl]-4-chloro-6-methoxyphenol
CID 104666546
1-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-7-methoxynaphthalen-2-ol
CID 51322615
methyl 2-amino-6-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]benzoate
CID 104824404
N-[(5-amino-2-methylphenyl)methyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 82134181
N-(4-chloro-2,5-dimethoxyphenyl)-3-[(1,1-dioxothiolan-3-yl)-methylamino]propanamide
CID 109026836
3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-4-fluorobenzenecarbothioamide
CID 43648747
4-chloro-2-methoxy-6-[[methyl(pentan-3-yl)amino]methyl]phenol
CID 113436169

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-6-methoxyphenol?
The IUPAC name of 4-chloro-2-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-6-methoxyphenol (CID 104637884) is 4-chloro-2-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-6-methoxyphenol.
What is the SMILES notation for 4-chloro-2-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-6-methoxyphenol?
The canonical SMILES for 4-chloro-2-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-6-methoxyphenol is COc1cc(Cl)cc(CN(C)C2CCS(=O)(=O)C2)c1O.
What is the InChIKey of 4-chloro-2-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-6-methoxyphenol?
The InChIKey is DHHXKGUCOFVFJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO4S/c1-15(11-3-4-20(17,18)8-11)7-9-5-10(14)6-12(19-2)13(9)16/h5-6,11,16H,3-4,7-8H2,1-2H3.
What are the key properties of 4-chloro-2-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-6-methoxyphenol?
4-chloro-2-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-6-methoxyphenol has a molecular weight of 319.81 g/mol, XLogP of 1.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-6-methoxyphenol is sourced from PubChem (CID 104637884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).