N-[hydroxy-(3-methylbutylidene)-oxo-λ6-sulfanyl]methanamine

C6H15NO2S — CID 90901201

IUPACN-[hydroxy-(3-methylbutylidene)-oxo-λ6-sulfanyl]methanamine
SMILESCNS(=O)(O)=CCC(C)C
InChIInChI=1S/C6H15NO2S/c1-6(2)4-5-10(8,9)7-3/h5-6H,4H2,1-3H3,(H2,7,8,9)
InChIKeyGZMZDHOVBPMBFJ-UHFFFAOYSA-N
MW165.26 g/mol
LogP0.73
Rot. Bonds3

About N-[hydroxy-(3-methylbutylidene)-oxo-λ6-sulfanyl]methanamine

N-[hydroxy-(3-methylbutylidene)-oxo-λ6-sulfanyl]methanamine (PubChem CID 90901201) has the molecular formula C6H15NO2S and a molecular weight of 165.26 g/mol. Its IUPAC name is N-[hydroxy-(3-methylbutylidene)-oxo-λ6-sulfanyl]methanamine.

Molecular Properties

Compound NameN-[hydroxy-(3-methylbutylidene)-oxo-λ6-sulfanyl]methanamine
PubChem CID90901201
Molecular FormulaC6H15NO2S
Molecular Weight165.26 g/mol
Exact Mass165.08
IUPAC NameN-[hydroxy-(3-methylbutylidene)-oxo-λ6-sulfanyl]methanamine
SMILESCNS(=O)(O)=CCC(C)C
InChIInChI=1S/C6H15NO2S/c1-6(2)4-5-10(8,9)7-3/h5-6H,4H2,1-3H3,(H2,7,8,9)
InChIKeyGZMZDHOVBPMBFJ-UHFFFAOYSA-N
XLogP0.73
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.26
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[hydroxy-(3-methylbutylidene)-oxo-λ6-sulfanyl]methanamine?
The IUPAC name of N-[hydroxy-(3-methylbutylidene)-oxo-λ6-sulfanyl]methanamine (CID 90901201) is N-[hydroxy-(3-methylbutylidene)-oxo-λ6-sulfanyl]methanamine.
What is the SMILES notation for N-[hydroxy-(3-methylbutylidene)-oxo-λ6-sulfanyl]methanamine?
The canonical SMILES for N-[hydroxy-(3-methylbutylidene)-oxo-λ6-sulfanyl]methanamine is CNS(=O)(O)=CCC(C)C.
What is the InChIKey of N-[hydroxy-(3-methylbutylidene)-oxo-λ6-sulfanyl]methanamine?
The InChIKey is GZMZDHOVBPMBFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15NO2S/c1-6(2)4-5-10(8,9)7-3/h5-6H,4H2,1-3H3,(H2,7,8,9).
What are the key properties of N-[hydroxy-(3-methylbutylidene)-oxo-λ6-sulfanyl]methanamine?
N-[hydroxy-(3-methylbutylidene)-oxo-λ6-sulfanyl]methanamine has a molecular weight of 165.26 g/mol, XLogP of 0.73, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[hydroxy-(3-methylbutylidene)-oxo-λ6-sulfanyl]methanamine is sourced from PubChem (CID 90901201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).