2-[[(1,1-dioxothian-4-yl)amino]methyl]-6-methoxyphenol

C13H19NO4S — CID 43615074

IUPAC2-[[(1,1-dioxothian-4-yl)amino]methyl]-6-methoxyphenol
SMILESCOc1cccc(CNC2CCS(=O)(=O)CC2)c1O
InChIInChI=1S/C13H19NO4S/c1-18-12-4-2-3-10(13(12)15)9-14-11-5-7-19(16,17)8-6-11/h2-4,11,14-15H,5-9H2,1H3
InChIKeyLCRSGGAWBPPLON-UHFFFAOYSA-N
MW285.36 g/mol
LogP1.07
Rot. Bonds4

About 2-[[(1,1-dioxothian-4-yl)amino]methyl]-6-methoxyphenol

2-[[(1,1-dioxothian-4-yl)amino]methyl]-6-methoxyphenol (PubChem CID 43615074) has the molecular formula C13H19NO4S and a molecular weight of 285.36 g/mol. Its IUPAC name is 2-[[(1,1-dioxothian-4-yl)amino]methyl]-6-methoxyphenol.

Molecular Properties

Compound Name2-[[(1,1-dioxothian-4-yl)amino]methyl]-6-methoxyphenol
PubChem CID43615074
Molecular FormulaC13H19NO4S
Molecular Weight285.36 g/mol
Exact Mass285.10
IUPAC Name2-[[(1,1-dioxothian-4-yl)amino]methyl]-6-methoxyphenol
SMILESCOc1cccc(CNC2CCS(=O)(=O)CC2)c1O
InChIInChI=1S/C13H19NO4S/c1-18-12-4-2-3-10(13(12)15)9-14-11-5-7-19(16,17)8-6-11/h2-4,11,14-15H,5-9H2,1H3
InChIKeyLCRSGGAWBPPLON-UHFFFAOYSA-N
XLogP1.07
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.36
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[(1,1-dioxothiolan-3-yl)amino]methyl]-6-methoxyphenol
CID 43190971
4-[(2-hydroxy-3-methoxyphenyl)methylamino]cyclohexane-1-carboxylic acid
CID 65054526
N-[(2-chloro-6-methoxyphenyl)methyl]-1,1-dioxothian-4-amine
CID 104815757
2-methoxy-6-[[(4-methylcycloheptyl)amino]methyl]phenol
CID 102795067
4-[[(1,1-dioxothian-4-yl)amino]methyl]-2,6-dimethoxyphenol
CID 43614860
N-[(2-ethylphenyl)methyl]-1,1-dioxothian-4-amine
CID 62391393
2-[[(3-ethylcyclohexyl)amino]methyl]-6-methoxyphenol
CID 64742005
2-[[(1-ethylpiperidin-3-yl)amino]methyl]-6-methoxyphenol
CID 61170750
N-[(2-methoxy-5-nitrophenyl)methyl]-1,1-dioxothian-4-amine
CID 43615162
N-[(2,3-dimethoxyphenyl)methyl]cyclopropanamine;hydrochloride
CID 17295654
N,N'-bis[(2-hydroxy-3-methoxyphenyl)methyl]oxamide
CID 139206905
3-[(2-hydroxy-3-methoxyphenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 65069892

Frequently Asked Questions

What is the IUPAC name of 2-[[(1,1-dioxothian-4-yl)amino]methyl]-6-methoxyphenol?
The IUPAC name of 2-[[(1,1-dioxothian-4-yl)amino]methyl]-6-methoxyphenol (CID 43615074) is 2-[[(1,1-dioxothian-4-yl)amino]methyl]-6-methoxyphenol.
What is the SMILES notation for 2-[[(1,1-dioxothian-4-yl)amino]methyl]-6-methoxyphenol?
The canonical SMILES for 2-[[(1,1-dioxothian-4-yl)amino]methyl]-6-methoxyphenol is COc1cccc(CNC2CCS(=O)(=O)CC2)c1O.
What is the InChIKey of 2-[[(1,1-dioxothian-4-yl)amino]methyl]-6-methoxyphenol?
The InChIKey is LCRSGGAWBPPLON-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4S/c1-18-12-4-2-3-10(13(12)15)9-14-11-5-7-19(16,17)8-6-11/h2-4,11,14-15H,5-9H2,1H3.
What are the key properties of 2-[[(1,1-dioxothian-4-yl)amino]methyl]-6-methoxyphenol?
2-[[(1,1-dioxothian-4-yl)amino]methyl]-6-methoxyphenol has a molecular weight of 285.36 g/mol, XLogP of 1.07, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1,1-dioxothian-4-yl)amino]methyl]-6-methoxyphenol is sourced from PubChem (CID 43615074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).