N-[hydroxy-(2-methylpropylidene)-oxo-λ6-sulfanyl]ethanamine

C6H15NO2S — CID 56995752

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

About N-[hydroxy-(2-methylpropylidene)-oxo-λ6-sulfanyl]ethanamine

N-[hydroxy-(2-methylpropylidene)-oxo-λ6-sulfanyl]ethanamine (PubChem CID 56995752) has the molecular formula C6H15NO2S and a molecular weight of 165.26 g/mol. Its IUPAC name is N-[hydroxy-(2-methylpropylidene)-oxo-λ6-sulfanyl]ethanamine.

Molecular Properties

Compound NameN-[hydroxy-(2-methylpropylidene)-oxo-λ6-sulfanyl]ethanamine
PubChem CID56995752
Molecular FormulaC6H15NO2S
Molecular Weight165.26 g/mol
Exact Mass165.08
IUPAC NameN-[hydroxy-(2-methylpropylidene)-oxo-λ6-sulfanyl]ethanamine
SMILESCCNS(=O)(O)=CC(C)C
InChIInChI=1S/C6H15NO2S/c1-4-7-10(8,9)5-6(2)3/h5-6H,4H2,1-3H3,(H2,7,8,9)
InChIKeyOMQFLQZEYGRSFR-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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Related Compounds

1-Amino-2-methylpropane-1-sulfonic acid
CID 315323
N-(2-methylpropyl)ethanesulfonamide
CID 5159392
1-Propanesulfonic acid, 3-amino-2-methyl-
CID 11976925
N-ethyl-2-methylpropane-1-sulfonamide
CID 21703071
1-Amino-2-methylpropane-1-sulfinic acid
CID 22024843
N-(hydroxy-oxo-propylidene-lambda6-sulfanyl)propan-1-amine
CID 56611451
N-(hydroxy-methylidene-oxo-lambda6-sulfanyl)propan-1-amine
CID 56612290
N-(ethylidene-hydroxy-oxo-lambda6-sulfanyl)propan-1-amine
CID 56612901
N-(hydroxy-oxo-propylidene-lambda6-sulfanyl)methanamine
CID 56628301
N-(hydroxy-oxo-propylidene-lambda6-sulfanyl)ethanamine
CID 56635457
N-(ethylidene-hydroxy-oxo-lambda6-sulfanyl)ethanamine
CID 56635814
N-(hydroxy-methylidene-oxo-lambda6-sulfanyl)butan-1-amine
CID 57043387

Frequently Asked Questions

What is the IUPAC name of N-[hydroxy-(2-methylpropylidene)-oxo-λ6-sulfanyl]ethanamine?
The IUPAC name of N-[hydroxy-(2-methylpropylidene)-oxo-λ6-sulfanyl]ethanamine (CID 56995752) is N-[hydroxy-(2-methylpropylidene)-oxo-λ6-sulfanyl]ethanamine.
What is the SMILES notation for N-[hydroxy-(2-methylpropylidene)-oxo-λ6-sulfanyl]ethanamine?
The canonical SMILES for N-[hydroxy-(2-methylpropylidene)-oxo-λ6-sulfanyl]ethanamine is CCNS(=O)(O)=CC(C)C.
What is the InChIKey of N-[hydroxy-(2-methylpropylidene)-oxo-λ6-sulfanyl]ethanamine?
The InChIKey is OMQFLQZEYGRSFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15NO2S/c1-4-7-10(8,9)5-6(2)3/h5-6H,4H2,1-3H3,(H2,7,8,9).
What are the key properties of N-[hydroxy-(2-methylpropylidene)-oxo-λ6-sulfanyl]ethanamine?
N-[hydroxy-(2-methylpropylidene)-oxo-λ6-sulfanyl]ethanamine 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-(2-methylpropylidene)-oxo-λ6-sulfanyl]ethanamine is sourced from PubChem (CID 56995752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).