4-[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenoxy]-1,1-dioxothiolan-3-ol

C12H15NO5S — CID 60885090

IUPAC4-[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenoxy]-1,1-dioxothiolan-3-ol
SMILESC/C(=N\O)c1ccccc1OC1CS(=O)(=O)CC1O
InChIInChI=1S/C12H15NO5S/c1-8(13-15)9-4-2-3-5-11(9)18-12-7-19(16,17)6-10(12)14/h2-5,10,12,14-15H,6-7H2,1H3/b13-8+
InChIKeyYBHUROVJCLQWCH-MDWZMJQESA-N
MW285.32 g/mol
LogP0.42
Rot. Bonds3

About 4-[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenoxy]-1,1-dioxothiolan-3-ol

4-[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenoxy]-1,1-dioxothiolan-3-ol (PubChem CID 60885090) has the molecular formula C12H15NO5S and a molecular weight of 285.32 g/mol. Its IUPAC name is 4-[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenoxy]-1,1-dioxothiolan-3-ol.

Molecular Properties

Compound Name4-[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenoxy]-1,1-dioxothiolan-3-ol
PubChem CID60885090
Molecular FormulaC12H15NO5S
Molecular Weight285.32 g/mol
Exact Mass285.07
IUPAC Name4-[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenoxy]-1,1-dioxothiolan-3-ol
SMILESC/C(=N\O)c1ccccc1OC1CS(=O)(=O)CC1O
InChIInChI=1S/C12H15NO5S/c1-8(13-15)9-4-2-3-5-11(9)18-12-7-19(16,17)6-10(12)14/h2-5,10,12,14-15H,6-7H2,1H3/b13-8+
InChIKeyYBHUROVJCLQWCH-MDWZMJQESA-N
XLogP0.42
TPSA96.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[2-[(E)-C-ethyl-N-hydroxycarbonimidoyl]phenoxy]-1,1-dioxothiolan-3-ol
CID 60884883
4-(2-methylphenoxy)-1,1-dioxothiolan-3-ol
CID 60879724
1,1-dioxo-4-(2-propan-2-ylphenoxy)thiolan-3-ol
CID 60880293
1-[4-fluoro-2-(4-hydroxy-1,1-dioxothiolan-3-yl)oxyphenyl]ethanone
CID 63069387
4-(2,4-difluorophenoxy)-1,1-dioxothiolan-3-ol
CID 60878407
4-(2-methyl-3-nitrophenoxy)-1,1-dioxothiolan-3-ol
CID 60880094
2-(4-hydroxy-1,1-dioxothiolan-3-yl)oxy-5-iodobenzoic acid
CID 82994954
2-chloro-6-(4-hydroxy-1,1-dioxothiolan-3-yl)oxybenzaldehyde
CID 60885910
5-(4-hydroxy-1,1-dioxothiolan-3-yl)oxy-3,4-dihydro-2H-naphthalen-1-one
CID 65454441
4-[2-(hydroxymethyl)-6-methoxyphenoxy]-1,1-dioxothiolan-3-ol
CID 60884886
4-[4-fluoro-2-(hydroxymethyl)phenoxy]-1,1-dioxothiolan-3-ol
CID 107698615
3-(4-hydroxy-1,1-dioxothiolan-3-yl)oxy-6-methylpyridine-2-carboxylic acid
CID 79158865

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenoxy]-1,1-dioxothiolan-3-ol?
The IUPAC name of 4-[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenoxy]-1,1-dioxothiolan-3-ol (CID 60885090) is 4-[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenoxy]-1,1-dioxothiolan-3-ol.
What is the SMILES notation for 4-[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenoxy]-1,1-dioxothiolan-3-ol?
The canonical SMILES for 4-[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenoxy]-1,1-dioxothiolan-3-ol is C/C(=N\O)c1ccccc1OC1CS(=O)(=O)CC1O.
What is the InChIKey of 4-[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenoxy]-1,1-dioxothiolan-3-ol?
The InChIKey is YBHUROVJCLQWCH-MDWZMJQESA-N. The full InChI is InChI=1S/C12H15NO5S/c1-8(13-15)9-4-2-3-5-11(9)18-12-7-19(16,17)6-10(12)14/h2-5,10,12,14-15H,6-7H2,1H3/b13-8+.
What are the key properties of 4-[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenoxy]-1,1-dioxothiolan-3-ol?
4-[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenoxy]-1,1-dioxothiolan-3-ol has a molecular weight of 285.32 g/mol, XLogP of 0.42, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenoxy]-1,1-dioxothiolan-3-ol is sourced from PubChem (CID 60885090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).