2-[[(1,1-dioxothiolan-3-yl)amino]methyl]-6-methoxyphenol

C12H17NO4S — CID 43190971

IUPAC2-[[(1,1-dioxothiolan-3-yl)amino]methyl]-6-methoxyphenol
SMILESCOc1cccc(CNC2CCS(=O)(=O)C2)c1O
InChIInChI=1S/C12H17NO4S/c1-17-11-4-2-3-9(12(11)14)7-13-10-5-6-18(15,16)8-10/h2-4,10,13-14H,5-8H2,1H3
InChIKeyDGDDSZPFZRSTIJ-UHFFFAOYSA-N
MW271.34 g/mol
LogP0.68
Rot. Bonds4

About 2-[[(1,1-dioxothiolan-3-yl)amino]methyl]-6-methoxyphenol

2-[[(1,1-dioxothiolan-3-yl)amino]methyl]-6-methoxyphenol (PubChem CID 43190971) has the molecular formula C12H17NO4S and a molecular weight of 271.34 g/mol. Its IUPAC name is 2-[[(1,1-dioxothiolan-3-yl)amino]methyl]-6-methoxyphenol.

Molecular Properties

Compound Name2-[[(1,1-dioxothiolan-3-yl)amino]methyl]-6-methoxyphenol
PubChem CID43190971
Molecular FormulaC12H17NO4S
Molecular Weight271.34 g/mol
Exact Mass271.09
IUPAC Name2-[[(1,1-dioxothiolan-3-yl)amino]methyl]-6-methoxyphenol
SMILESCOc1cccc(CNC2CCS(=O)(=O)C2)c1O
InChIInChI=1S/C12H17NO4S/c1-17-11-4-2-3-9(12(11)14)7-13-10-5-6-18(15,16)8-10/h2-4,10,13-14H,5-8H2,1H3
InChIKeyDGDDSZPFZRSTIJ-UHFFFAOYSA-N
XLogP0.68
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 50.68
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-dioxothian-4-yl)amino]methyl]-6-methoxyphenol
CID 43615074
4-[(2-hydroxy-3-methoxyphenyl)methylamino]cyclohexane-1-carboxylic acid
CID 65054526
N-[(2,4-dimethoxyphenyl)methyl]-1,1-dioxothiolan-3-amine
CID 43177543
N-[(2-methoxy-3-pyridinyl)methyl]-1,1-dioxothiolan-3-amine
CID 54927047
2-methoxy-6-[[(4-methylcycloheptyl)amino]methyl]phenol
CID 102795067
N-[(7-methoxy-1-benzofuran-2-yl)methyl]-1,1-dioxothiolan-3-amine
CID 43222617
N-[[2-(ethoxymethyl)phenyl]methyl]-1,1-dioxothiolan-3-amine
CID 54861845
N-[(2-chloro-6-methoxyphenyl)methyl]-1,1-dioxothian-4-amine
CID 104815757
2-[[(1,1-dioxothian-3-yl)amino]methyl]phenol
CID 63924287
2-[[(3-ethylcyclohexyl)amino]methyl]-6-methoxyphenol
CID 64742005
3-[(1,1-dioxothiolan-3-yl)amino]-N-[2-(2-methoxyphenyl)ethyl]propanamide
CID 109025229
(3R)-N-[(4-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine
CID 2449451

Frequently Asked Questions

What is the IUPAC name of 2-[[(1,1-dioxothiolan-3-yl)amino]methyl]-6-methoxyphenol?
The IUPAC name of 2-[[(1,1-dioxothiolan-3-yl)amino]methyl]-6-methoxyphenol (CID 43190971) is 2-[[(1,1-dioxothiolan-3-yl)amino]methyl]-6-methoxyphenol.
What is the SMILES notation for 2-[[(1,1-dioxothiolan-3-yl)amino]methyl]-6-methoxyphenol?
The canonical SMILES for 2-[[(1,1-dioxothiolan-3-yl)amino]methyl]-6-methoxyphenol is COc1cccc(CNC2CCS(=O)(=O)C2)c1O.
What is the InChIKey of 2-[[(1,1-dioxothiolan-3-yl)amino]methyl]-6-methoxyphenol?
The InChIKey is DGDDSZPFZRSTIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4S/c1-17-11-4-2-3-9(12(11)14)7-13-10-5-6-18(15,16)8-10/h2-4,10,13-14H,5-8H2,1H3.
What are the key properties of 2-[[(1,1-dioxothiolan-3-yl)amino]methyl]-6-methoxyphenol?
2-[[(1,1-dioxothiolan-3-yl)amino]methyl]-6-methoxyphenol has a molecular weight of 271.34 g/mol, XLogP of 0.68, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1,1-dioxothiolan-3-yl)amino]methyl]-6-methoxyphenol is sourced from PubChem (CID 43190971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).