O-[2-(3-methylsulfanyl-4-methylsulfonylphenyl)ethyl]hydroxylamine

C10H15NO3S2 — CID 117407913

IUPACO-[2-(3-methylsulfanyl-4-methylsulfonylphenyl)ethyl]hydroxylamine
SMILESCSc1cc(CCON)ccc1S(C)(=O)=O
InChIInChI=1S/C10H15NO3S2/c1-15-9-7-8(5-6-14-11)3-4-10(9)16(2,12)13/h3-4,7H,5-6,11H2,1-2H3
InChIKeyNCPMXMVDZFZNBN-UHFFFAOYSA-N
MW261.37 g/mol
LogP1.24
Rot. Bonds5

About O-[2-(3-methylsulfanyl-4-methylsulfonylphenyl)ethyl]hydroxylamine

O-[2-(3-methylsulfanyl-4-methylsulfonylphenyl)ethyl]hydroxylamine (PubChem CID 117407913) has the molecular formula C10H15NO3S2 and a molecular weight of 261.37 g/mol. Its IUPAC name is O-[2-(3-methylsulfanyl-4-methylsulfonylphenyl)ethyl]hydroxylamine.

Molecular Properties

Compound NameO-[2-(3-methylsulfanyl-4-methylsulfonylphenyl)ethyl]hydroxylamine
PubChem CID117407913
Molecular FormulaC10H15NO3S2
Molecular Weight261.37 g/mol
Exact Mass261.05
IUPAC NameO-[2-(3-methylsulfanyl-4-methylsulfonylphenyl)ethyl]hydroxylamine
SMILESCSc1cc(CCON)ccc1S(C)(=O)=O
InChIInChI=1S/C10H15NO3S2/c1-15-9-7-8(5-6-14-11)3-4-10(9)16(2,12)13/h3-4,7H,5-6,11H2,1-2H3
InChIKeyNCPMXMVDZFZNBN-UHFFFAOYSA-N
XLogP1.24
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of O-[2-(3-methylsulfanyl-4-methylsulfonylphenyl)ethyl]hydroxylamine?
The IUPAC name of O-[2-(3-methylsulfanyl-4-methylsulfonylphenyl)ethyl]hydroxylamine (CID 117407913) is O-[2-(3-methylsulfanyl-4-methylsulfonylphenyl)ethyl]hydroxylamine.
What is the SMILES notation for O-[2-(3-methylsulfanyl-4-methylsulfonylphenyl)ethyl]hydroxylamine?
The canonical SMILES for O-[2-(3-methylsulfanyl-4-methylsulfonylphenyl)ethyl]hydroxylamine is CSc1cc(CCON)ccc1S(C)(=O)=O.
What is the InChIKey of O-[2-(3-methylsulfanyl-4-methylsulfonylphenyl)ethyl]hydroxylamine?
The InChIKey is NCPMXMVDZFZNBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO3S2/c1-15-9-7-8(5-6-14-11)3-4-10(9)16(2,12)13/h3-4,7H,5-6,11H2,1-2H3.
What are the key properties of O-[2-(3-methylsulfanyl-4-methylsulfonylphenyl)ethyl]hydroxylamine?
O-[2-(3-methylsulfanyl-4-methylsulfonylphenyl)ethyl]hydroxylamine has a molecular weight of 261.37 g/mol, XLogP of 1.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for O-[2-(3-methylsulfanyl-4-methylsulfonylphenyl)ethyl]hydroxylamine is sourced from PubChem (CID 117407913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).