2-[(1,1-dioxothiolan-3-yl)iminomethyl]phenol

C11H13NO3S — CID 5150731

IUPAC2-[(1,1-dioxothiolan-3-yl)iminomethyl]phenol
SMILESO=S1(=O)CCC(/N=C/c2ccccc2O)C1
InChIInChI=1S/C11H13NO3S/c13-11-4-2-1-3-9(11)7-12-10-5-6-16(14,15)8-10/h1-4,7,10,13H,5-6,8H2/b12-7+
InChIKeyJCLXEPLCKVWNLU-KPKJPENVSA-N
MW239.30 g/mol
LogP1.00
Rot. Bonds2

About 2-[(1,1-dioxothiolan-3-yl)iminomethyl]phenol

2-[(1,1-dioxothiolan-3-yl)iminomethyl]phenol (PubChem CID 5150731) has the molecular formula C11H13NO3S and a molecular weight of 239.30 g/mol. Its IUPAC name is 2-[(1,1-dioxothiolan-3-yl)iminomethyl]phenol.

Molecular Properties

Compound Name2-[(1,1-dioxothiolan-3-yl)iminomethyl]phenol
PubChem CID5150731
Molecular FormulaC11H13NO3S
Molecular Weight239.30 g/mol
Exact Mass239.06
IUPAC Name2-[(1,1-dioxothiolan-3-yl)iminomethyl]phenol
SMILESO=S1(=O)CCC(/N=C/c2ccccc2O)C1
InChIInChI=1S/C11H13NO3S/c13-11-4-2-1-3-9(11)7-12-10-5-6-16(14,15)8-10/h1-4,7,10,13H,5-6,8H2/b12-7+
InChIKeyJCLXEPLCKVWNLU-KPKJPENVSA-N
XLogP1.00
TPSA66.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[[(3R)-1,1-dioxothiolan-3-yl]iminomethyl]phenol
CID 2407869
4-chloro-2-[[(3S)-1,1-dioxothiolan-3-yl]iminomethyl]phenol
CID 135787709
2-(cyclopropyliminomethyl)phenol
CID 5242286
2-[[(3S)-1,1-dioxothiolan-3-yl]iminomethyl]-4-methoxyphenol
CID 135787711
2-[[2-[(2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol;nickel
CID 135987838
copper;2-[[(1S,2S)-2-[(2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol
CID 135501676
N-[(3S)-1,1-dioxothiolan-3-yl]-1-(5-methylfuran-2-yl)methanimine
CID 27309079
N-[(3S)-1,1-dioxothiolan-3-yl]ethanimine
CID 92852112
N-[(3R)-1,1-dioxothiolan-3-yl]-1-[3-(4-iodophenyl)-1-phenylpyrazol-4-yl]methanimine
CID 34257593
4-[[(3R)-1,1-dioxothiolan-3-yl]iminomethyl]-2-(2-ethylphenyl)-3-hydroxyisoquinolin-1-one
CID 136700653
2-(2,3-dichlorophenyl)-4-[(1,1-dioxothiolan-3-yl)iminomethyl]-3-hydroxyisoquinolin-1-one
CID 4889668
ethyl 4-[[(3R)-1,1-dioxothiolan-3-yl]iminomethyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylate
CID 136832314

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothiolan-3-yl)iminomethyl]phenol?
The IUPAC name of 2-[(1,1-dioxothiolan-3-yl)iminomethyl]phenol (CID 5150731) is 2-[(1,1-dioxothiolan-3-yl)iminomethyl]phenol.
What is the SMILES notation for 2-[(1,1-dioxothiolan-3-yl)iminomethyl]phenol?
The canonical SMILES for 2-[(1,1-dioxothiolan-3-yl)iminomethyl]phenol is O=S1(=O)CCC(/N=C/c2ccccc2O)C1.
What is the InChIKey of 2-[(1,1-dioxothiolan-3-yl)iminomethyl]phenol?
The InChIKey is JCLXEPLCKVWNLU-KPKJPENVSA-N. The full InChI is InChI=1S/C11H13NO3S/c13-11-4-2-1-3-9(11)7-12-10-5-6-16(14,15)8-10/h1-4,7,10,13H,5-6,8H2/b12-7+.
What are the key properties of 2-[(1,1-dioxothiolan-3-yl)iminomethyl]phenol?
2-[(1,1-dioxothiolan-3-yl)iminomethyl]phenol has a molecular weight of 239.30 g/mol, XLogP of 1.00, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxothiolan-3-yl)iminomethyl]phenol is sourced from PubChem (CID 5150731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).