2-[[(3S)-1,1-dioxothiolan-3-yl]iminomethyl]-4-methoxyphenol

C12H15NO4S — CID 135787711

IUPAC2-[[(3S)-1,1-dioxothiolan-3-yl]iminomethyl]-4-methoxyphenol
SMILESCOc1ccc(O)c(/C=N/[C@H]2CCS(=O)(=O)C2)c1
InChIInChI=1S/C12H15NO4S/c1-17-11-2-3-12(14)9(6-11)7-13-10-4-5-18(15,16)8-10/h2-3,6-7,10,14H,4-5,8H2,1H3/b13-7+/t10-/m0/s1
InChIKeyAPRLMDZIEAMMHA-JLATVTFTSA-N
MW269.32 g/mol
LogP1.01
Rot. Bonds3

About 2-[[(3S)-1,1-dioxothiolan-3-yl]iminomethyl]-4-methoxyphenol

2-[[(3S)-1,1-dioxothiolan-3-yl]iminomethyl]-4-methoxyphenol (PubChem CID 135787711) has the molecular formula C12H15NO4S and a molecular weight of 269.32 g/mol. Its IUPAC name is 2-[[(3S)-1,1-dioxothiolan-3-yl]iminomethyl]-4-methoxyphenol.

Molecular Properties

Compound Name2-[[(3S)-1,1-dioxothiolan-3-yl]iminomethyl]-4-methoxyphenol
PubChem CID135787711
Molecular FormulaC12H15NO4S
Molecular Weight269.32 g/mol
Exact Mass269.07
IUPAC Name2-[[(3S)-1,1-dioxothiolan-3-yl]iminomethyl]-4-methoxyphenol
SMILESCOc1ccc(O)c(/C=N/[C@H]2CCS(=O)(=O)C2)c1
InChIInChI=1S/C12H15NO4S/c1-17-11-2-3-12(14)9(6-11)7-13-10-4-5-18(15,16)8-10/h2-3,6-7,10,14H,4-5,8H2,1H3/b13-7+/t10-/m0/s1
InChIKeyAPRLMDZIEAMMHA-JLATVTFTSA-N
XLogP1.01
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-2-[[(3S)-1,1-dioxothiolan-3-yl]iminomethyl]phenol
CID 135787709
2-[(1,1-dioxothiolan-3-yl)iminomethyl]phenol
CID 5150731
2-[[(3R)-1,1-dioxothiolan-3-yl]iminomethyl]phenol
CID 2407869
2-[(1-ethylpiperidin-1-ium-4-yl)iminomethyl]-4-methoxyphenol
CID 135598108
2-[[(1S,2S)-2-aminocyclohexyl]iminomethyl]-4-methoxyphenol
CID 135750215
2-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-4-methoxyphenol
CID 82981858
2-[1-[(1,1-dioxothiolan-3-yl)amino]ethyl]-4-methoxyphenol
CID 43190984
2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]acetamide
CID 135777571
2-[[(2-hydroxy-5-methoxyphenyl)methylideneamino]oxymethoxyiminomethyl]-4-methoxyphenol
CID 136914415
4-hydroxy-3-[N-[(1R,2R)-2-[(2-hydroxy-5-methoxyphenyl)methylideneamino]cyclohexyl]-C-methylcarbonimidoyl]-6-methylpyran-2-one
CID 135533315
N-[(3S)-1,1-dioxothiolan-3-yl]-1-(5-methylfuran-2-yl)methanimine
CID 27309079
2-[(2-hydroxy-5-methoxyphenyl)methylideneamino]acetamide
CID 135817975

Frequently Asked Questions

What is the IUPAC name of 2-[[(3S)-1,1-dioxothiolan-3-yl]iminomethyl]-4-methoxyphenol?
The IUPAC name of 2-[[(3S)-1,1-dioxothiolan-3-yl]iminomethyl]-4-methoxyphenol (CID 135787711) is 2-[[(3S)-1,1-dioxothiolan-3-yl]iminomethyl]-4-methoxyphenol.
What is the SMILES notation for 2-[[(3S)-1,1-dioxothiolan-3-yl]iminomethyl]-4-methoxyphenol?
The canonical SMILES for 2-[[(3S)-1,1-dioxothiolan-3-yl]iminomethyl]-4-methoxyphenol is COc1ccc(O)c(/C=N/[C@H]2CCS(=O)(=O)C2)c1.
What is the InChIKey of 2-[[(3S)-1,1-dioxothiolan-3-yl]iminomethyl]-4-methoxyphenol?
The InChIKey is APRLMDZIEAMMHA-JLATVTFTSA-N. The full InChI is InChI=1S/C12H15NO4S/c1-17-11-2-3-12(14)9(6-11)7-13-10-4-5-18(15,16)8-10/h2-3,6-7,10,14H,4-5,8H2,1H3/b13-7+/t10-/m0/s1.
What are the key properties of 2-[[(3S)-1,1-dioxothiolan-3-yl]iminomethyl]-4-methoxyphenol?
2-[[(3S)-1,1-dioxothiolan-3-yl]iminomethyl]-4-methoxyphenol has a molecular weight of 269.32 g/mol, XLogP of 1.01, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S)-1,1-dioxothiolan-3-yl]iminomethyl]-4-methoxyphenol is sourced from PubChem (CID 135787711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).