4-[[(1,1-dioxothiolan-3-yl)methylamino]methyl]benzene-1,2-diol

C12H17NO4S — CID 60732747

IUPAC4-[[(1,1-dioxothiolan-3-yl)methylamino]methyl]benzene-1,2-diol
SMILESO=S1(=O)CCC(CNCc2ccc(O)c(O)c2)C1
InChIInChI=1S/C12H17NO4S/c14-11-2-1-9(5-12(11)15)6-13-7-10-3-4-18(16,17)8-10/h1-2,5,10,13-15H,3-4,6-8H2
InChIKeyPWFAJEHPNLLIBE-UHFFFAOYSA-N
MW271.34 g/mol
LogP0.62
Rot. Bonds4

About 4-[[(1,1-dioxothiolan-3-yl)methylamino]methyl]benzene-1,2-diol

4-[[(1,1-dioxothiolan-3-yl)methylamino]methyl]benzene-1,2-diol (PubChem CID 60732747) has the molecular formula C12H17NO4S and a molecular weight of 271.34 g/mol. Its IUPAC name is 4-[[(1,1-dioxothiolan-3-yl)methylamino]methyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[[(1,1-dioxothiolan-3-yl)methylamino]methyl]benzene-1,2-diol
PubChem CID60732747
Molecular FormulaC12H17NO4S
Molecular Weight271.34 g/mol
Exact Mass271.09
IUPAC Name4-[[(1,1-dioxothiolan-3-yl)methylamino]methyl]benzene-1,2-diol
SMILESO=S1(=O)CCC(CNCc2ccc(O)c(O)c2)C1
InChIInChI=1S/C12H17NO4S/c14-11-2-1-9(5-12(11)15)6-13-7-10-3-4-18(16,17)8-10/h1-2,5,10,13-15H,3-4,6-8H2
InChIKeyPWFAJEHPNLLIBE-UHFFFAOYSA-N
XLogP0.62
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 50.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

3-[[(1,1-dioxothiolan-3-yl)methylamino]methyl]phenol
CID 60733467
N-[(4-bromo-3-methylphenyl)methyl]-1-[(3R)-1,1-dioxothiolan-3-yl]methanamine
CID 95932163
4-chloro-2-[[(1,1-dioxothiolan-3-yl)methylamino]methyl]phenol
CID 54915093
4-[(cyclobutylmethylamino)methyl]benzene-1,2-diol
CID 43298488
3-[[(1,1-dioxothiolan-3-yl)methylamino]methyl]benzamide
CID 55026135
1-(1,1-dioxothiolan-3-yl)-N-[(4-ethoxyphenyl)methyl]methanamine
CID 60733380
1-(1,1-dioxothiolan-3-yl)-N-[(4-ethoxy-3-methoxyphenyl)methyl]methanamine
CID 60733291
4-[[(1,1-dioxothiolan-3-yl)methylamino]methyl]pyridine-2-carbonitrile
CID 63881915
1-(1,1-dioxothiolan-3-yl)-N-[(6-methoxy-3-pyridinyl)methyl]methanamine
CID 114936682
1-(1,1-dioxothiolan-3-yl)-N-(1,2-oxazol-4-ylmethyl)methanamine
CID 61058021
1-(1,1-dioxothiolan-3-yl)-N-[(4-imidazol-1-ylphenyl)methyl]methanamine
CID 60733553
1-(1,1-dioxothiolan-3-yl)-N-[(2-fluorophenyl)methyl]methanamine
CID 60733465

Frequently Asked Questions

What is the IUPAC name of 4-[[(1,1-dioxothiolan-3-yl)methylamino]methyl]benzene-1,2-diol?
The IUPAC name of 4-[[(1,1-dioxothiolan-3-yl)methylamino]methyl]benzene-1,2-diol (CID 60732747) is 4-[[(1,1-dioxothiolan-3-yl)methylamino]methyl]benzene-1,2-diol.
What is the SMILES notation for 4-[[(1,1-dioxothiolan-3-yl)methylamino]methyl]benzene-1,2-diol?
The canonical SMILES for 4-[[(1,1-dioxothiolan-3-yl)methylamino]methyl]benzene-1,2-diol is O=S1(=O)CCC(CNCc2ccc(O)c(O)c2)C1.
What is the InChIKey of 4-[[(1,1-dioxothiolan-3-yl)methylamino]methyl]benzene-1,2-diol?
The InChIKey is PWFAJEHPNLLIBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4S/c14-11-2-1-9(5-12(11)15)6-13-7-10-3-4-18(16,17)8-10/h1-2,5,10,13-15H,3-4,6-8H2.
What are the key properties of 4-[[(1,1-dioxothiolan-3-yl)methylamino]methyl]benzene-1,2-diol?
4-[[(1,1-dioxothiolan-3-yl)methylamino]methyl]benzene-1,2-diol has a molecular weight of 271.34 g/mol, XLogP of 0.62, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1,1-dioxothiolan-3-yl)methylamino]methyl]benzene-1,2-diol is sourced from PubChem (CID 60732747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).