O-[(2-methylsulfanyl-3-methylsulfonylphenyl)methyl]hydroxylamine

C9H13NO3S2 — CID 117370949

IUPACO-[(2-methylsulfanyl-3-methylsulfonylphenyl)methyl]hydroxylamine
SMILESCSc1c(CON)cccc1S(C)(=O)=O
InChIInChI=1S/C9H13NO3S2/c1-14-9-7(6-13-10)4-3-5-8(9)15(2,11)12/h3-5H,6,10H2,1-2H3
InChIKeyXCBWZJVUSLVOIH-UHFFFAOYSA-N
MW247.34 g/mol
LogP1.20
Rot. Bonds4

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

O-[(2-methylsulfanyl-3-methylsulfonylphenyl)methyl]hydroxylamine (PubChem CID 117370949) has the molecular formula C9H13NO3S2 and a molecular weight of 247.34 g/mol. Its IUPAC name is O-[(2-methylsulfanyl-3-methylsulfonylphenyl)methyl]hydroxylamine.

Molecular Properties

Compound NameO-[(2-methylsulfanyl-3-methylsulfonylphenyl)methyl]hydroxylamine
PubChem CID117370949
Molecular FormulaC9H13NO3S2
Molecular Weight247.34 g/mol
Exact Mass247.03
IUPAC NameO-[(2-methylsulfanyl-3-methylsulfonylphenyl)methyl]hydroxylamine
SMILESCSc1c(CON)cccc1S(C)(=O)=O
InChIInChI=1S/C9H13NO3S2/c1-14-9-7(6-13-10)4-3-5-8(9)15(2,11)12/h3-5H,6,10H2,1-2H3
InChIKeyXCBWZJVUSLVOIH-UHFFFAOYSA-N
XLogP1.20
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 51.20
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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Related Compounds

3-(aminooxymethyl)-2-methylsulfonylphenol
CID 117309189
[2,3-bis(methylsulfonyl)phenyl]methanamine
CID 117412708
O-[2-(2-methoxy-3-methylsulfonylphenyl)ethyl]hydroxylamine
CID 117365223
2-methyl-2-(2-methylsulfanyl-3-methylsulfonylphenyl)propan-1-ol
CID 117438762
O-[[2-(oxetan-3-ylsulfonyl)phenyl]methyl]hydroxylamine
CID 117359913
2-amino-2-(2-methylsulfanyl-3-methylsulfonylphenyl)acetic acid
CID 117440393
1,2-diethyl-3-methylsulfonylbenzene
CID 19834656
O-[2-(3-methylsulfanyl-4-methylsulfonylphenyl)ethyl]hydroxylamine
CID 117407913
3-(2-fluoro-3-methylsulfonylphenyl)propan-1-amine
CID 117334339
1-(aminooxymethyl)anthracene-9,10-dione
CID 174884290
2-(2-methylsulfonylphenyl)ethanamine;hydrochloride
CID 86222883
2-iodo-1-methylsulfonyl-3-(2,2,2-trifluoroethyl)benzene
CID 167140925

Frequently Asked Questions

What is the IUPAC name of O-[(2-methylsulfanyl-3-methylsulfonylphenyl)methyl]hydroxylamine?
The IUPAC name of O-[(2-methylsulfanyl-3-methylsulfonylphenyl)methyl]hydroxylamine (CID 117370949) is O-[(2-methylsulfanyl-3-methylsulfonylphenyl)methyl]hydroxylamine.
What is the SMILES notation for O-[(2-methylsulfanyl-3-methylsulfonylphenyl)methyl]hydroxylamine?
The canonical SMILES for O-[(2-methylsulfanyl-3-methylsulfonylphenyl)methyl]hydroxylamine is CSc1c(CON)cccc1S(C)(=O)=O.
What is the InChIKey of O-[(2-methylsulfanyl-3-methylsulfonylphenyl)methyl]hydroxylamine?
The InChIKey is XCBWZJVUSLVOIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3S2/c1-14-9-7(6-13-10)4-3-5-8(9)15(2,11)12/h3-5H,6,10H2,1-2H3.
What are the key properties of O-[(2-methylsulfanyl-3-methylsulfonylphenyl)methyl]hydroxylamine?
O-[(2-methylsulfanyl-3-methylsulfonylphenyl)methyl]hydroxylamine has a molecular weight of 247.34 g/mol, XLogP of 1.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for O-[(2-methylsulfanyl-3-methylsulfonylphenyl)methyl]hydroxylamine is sourced from PubChem (CID 117370949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).