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

C6H14N2O3S2 — CID 77003944

IUPACN'-hydroxy-3-(2-methylsulfonylethylsulfanyl)propanimidamide
SMILESCS(=O)(=O)CCSCCC(N)=NO
InChIInChI=1S/C6H14N2O3S2/c1-13(10,11)5-4-12-3-2-6(7)8-9/h9H,2-5H2,1H3,(H2,7,8)
InChIKeyFBVPOEFNPAVEAP-UHFFFAOYSA-N
MW226.32 g/mol
LogP-0.10
Rot. Bonds6

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

N'-hydroxy-3-(2-methylsulfonylethylsulfanyl)propanimidamide (PubChem CID 77003944) has the molecular formula C6H14N2O3S2 and a molecular weight of 226.32 g/mol. Its IUPAC name is N'-hydroxy-3-(2-methylsulfonylethylsulfanyl)propanimidamide.

Molecular Properties

Compound NameN'-hydroxy-3-(2-methylsulfonylethylsulfanyl)propanimidamide
PubChem CID77003944
Molecular FormulaC6H14N2O3S2
Molecular Weight226.32 g/mol
Exact Mass226.04
IUPAC NameN'-hydroxy-3-(2-methylsulfonylethylsulfanyl)propanimidamide
SMILESCS(=O)(=O)CCSCCC(N)=NO
InChIInChI=1S/C6H14N2O3S2/c1-13(10,11)5-4-12-3-2-6(7)8-9/h9H,2-5H2,1H3,(H2,7,8)
InChIKeyFBVPOEFNPAVEAP-UHFFFAOYSA-N
XLogP-0.10
TPSA92.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 5-0.10
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-3-(2-methylsulfonylethylsulfanyl)propanimidamide?
The IUPAC name of N'-hydroxy-3-(2-methylsulfonylethylsulfanyl)propanimidamide (CID 77003944) is N'-hydroxy-3-(2-methylsulfonylethylsulfanyl)propanimidamide.
What is the SMILES notation for N'-hydroxy-3-(2-methylsulfonylethylsulfanyl)propanimidamide?
The canonical SMILES for N'-hydroxy-3-(2-methylsulfonylethylsulfanyl)propanimidamide is CS(=O)(=O)CCSCCC(N)=NO.
What is the InChIKey of N'-hydroxy-3-(2-methylsulfonylethylsulfanyl)propanimidamide?
The InChIKey is FBVPOEFNPAVEAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14N2O3S2/c1-13(10,11)5-4-12-3-2-6(7)8-9/h9H,2-5H2,1H3,(H2,7,8).
What are the key properties of N'-hydroxy-3-(2-methylsulfonylethylsulfanyl)propanimidamide?
N'-hydroxy-3-(2-methylsulfonylethylsulfanyl)propanimidamide has a molecular weight of 226.32 g/mol, XLogP of -0.10, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-3-(2-methylsulfonylethylsulfanyl)propanimidamide is sourced from PubChem (CID 77003944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).