N'-hydroxy-2-methyl-3-(2-methylsulfonylethylsulfanyl)propanimidamide

C7H16N2O3S2 — CID 77003939

IUPACN'-hydroxy-2-methyl-3-(2-methylsulfonylethylsulfanyl)propanimidamide
SMILESCC(CSCCS(C)(=O)=O)C(N)=NO
InChIInChI=1S/C7H16N2O3S2/c1-6(7(8)9-10)5-13-3-4-14(2,11)12/h6,10H,3-5H2,1-2H3,(H2,8,9)
InChIKeyNIMFWYYHSPILDC-UHFFFAOYSA-N
MW240.35 g/mol
LogP0.15
Rot. Bonds6

About N'-hydroxy-2-methyl-3-(2-methylsulfonylethylsulfanyl)propanimidamide

N'-hydroxy-2-methyl-3-(2-methylsulfonylethylsulfanyl)propanimidamide (PubChem CID 77003939) has the molecular formula C7H16N2O3S2 and a molecular weight of 240.35 g/mol. Its IUPAC name is N'-hydroxy-2-methyl-3-(2-methylsulfonylethylsulfanyl)propanimidamide.

Molecular Properties

Compound NameN'-hydroxy-2-methyl-3-(2-methylsulfonylethylsulfanyl)propanimidamide
PubChem CID77003939
Molecular FormulaC7H16N2O3S2
Molecular Weight240.35 g/mol
Exact Mass240.06
IUPAC NameN'-hydroxy-2-methyl-3-(2-methylsulfonylethylsulfanyl)propanimidamide
SMILESCC(CSCCS(C)(=O)=O)C(N)=NO
InChIInChI=1S/C7H16N2O3S2/c1-6(7(8)9-10)5-13-3-4-14(2,11)12/h6,10H,3-5H2,1-2H3,(H2,8,9)
InChIKeyNIMFWYYHSPILDC-UHFFFAOYSA-N
XLogP0.15
TPSA92.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 50.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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 N'-hydroxy-2-methyl-3-(2-methylsulfonylethylsulfanyl)propanimidamide?
The IUPAC name of N'-hydroxy-2-methyl-3-(2-methylsulfonylethylsulfanyl)propanimidamide (CID 77003939) is N'-hydroxy-2-methyl-3-(2-methylsulfonylethylsulfanyl)propanimidamide.
What is the SMILES notation for N'-hydroxy-2-methyl-3-(2-methylsulfonylethylsulfanyl)propanimidamide?
The canonical SMILES for N'-hydroxy-2-methyl-3-(2-methylsulfonylethylsulfanyl)propanimidamide is CC(CSCCS(C)(=O)=O)C(N)=NO.
What is the InChIKey of N'-hydroxy-2-methyl-3-(2-methylsulfonylethylsulfanyl)propanimidamide?
The InChIKey is NIMFWYYHSPILDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16N2O3S2/c1-6(7(8)9-10)5-13-3-4-14(2,11)12/h6,10H,3-5H2,1-2H3,(H2,8,9).
What are the key properties of N'-hydroxy-2-methyl-3-(2-methylsulfonylethylsulfanyl)propanimidamide?
N'-hydroxy-2-methyl-3-(2-methylsulfonylethylsulfanyl)propanimidamide has a molecular weight of 240.35 g/mol, XLogP of 0.15, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-2-methyl-3-(2-methylsulfonylethylsulfanyl)propanimidamide is sourced from PubChem (CID 77003939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).