1-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2-methylsulfanylphenyl]ethanone

C11H13NO2S — CID 134891503

IUPAC1-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2-methylsulfanylphenyl]ethanone
SMILESCSc1c(C(C)=O)cccc1/C(C)=N/O
InChIInChI=1S/C11H13NO2S/c1-7(12-14)9-5-4-6-10(8(2)13)11(9)15-3/h4-6,14H,1-3H3/b12-7+
InChIKeyDMQLOYRZDUSFAJ-KPKJPENVSA-N
MW223.30 g/mol
LogP2.81
Rot. Bonds3

About 1-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2-methylsulfanylphenyl]ethanone

1-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2-methylsulfanylphenyl]ethanone (PubChem CID 134891503) has the molecular formula C11H13NO2S and a molecular weight of 223.30 g/mol. Its IUPAC name is 1-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2-methylsulfanylphenyl]ethanone.

Molecular Properties

Compound Name1-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2-methylsulfanylphenyl]ethanone
PubChem CID134891503
Molecular FormulaC11H13NO2S
Molecular Weight223.30 g/mol
Exact Mass223.07
IUPAC Name1-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2-methylsulfanylphenyl]ethanone
SMILESCSc1c(C(C)=O)cccc1/C(C)=N/O
InChIInChI=1S/C11H13NO2S/c1-7(12-14)9-5-4-6-10(8(2)13)11(9)15-3/h4-6,14H,1-3H3/b12-7+
InChIKeyDMQLOYRZDUSFAJ-KPKJPENVSA-N
XLogP2.81
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.30
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2-methylsulfanylphenyl]ethanone?
The IUPAC name of 1-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2-methylsulfanylphenyl]ethanone (CID 134891503) is 1-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2-methylsulfanylphenyl]ethanone.
What is the SMILES notation for 1-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2-methylsulfanylphenyl]ethanone?
The canonical SMILES for 1-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2-methylsulfanylphenyl]ethanone is CSc1c(C(C)=O)cccc1/C(C)=N/O.
What is the InChIKey of 1-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2-methylsulfanylphenyl]ethanone?
The InChIKey is DMQLOYRZDUSFAJ-KPKJPENVSA-N. The full InChI is InChI=1S/C11H13NO2S/c1-7(12-14)9-5-4-6-10(8(2)13)11(9)15-3/h4-6,14H,1-3H3/b12-7+.
What are the key properties of 1-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2-methylsulfanylphenyl]ethanone?
1-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2-methylsulfanylphenyl]ethanone has a molecular weight of 223.30 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2-methylsulfanylphenyl]ethanone is sourced from PubChem (CID 134891503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).