N-(hydroxy-methylidene-oxo-λ6-sulfanyl)butan-1-amine

C5H13NO2S — CID 57043387

IUPACN-(hydroxy-methylidene-oxo-λ6-sulfanyl)butan-1-amine
SMILESC=S(=O)(O)NCCCC
InChIInChI=1S/C5H13NO2S/c1-3-4-5-6-9(2,7)8/h2-5H2,1H3,(H2,6,7,8)
InChIKeyAGANXNDNRODNFS-UHFFFAOYSA-N
MW151.23 g/mol
LogP0.48
Rot. Bonds4

About N-(hydroxy-methylidene-oxo-λ6-sulfanyl)butan-1-amine

N-(hydroxy-methylidene-oxo-λ6-sulfanyl)butan-1-amine (PubChem CID 57043387) has the molecular formula C5H13NO2S and a molecular weight of 151.23 g/mol. Its IUPAC name is N-(hydroxy-methylidene-oxo-λ6-sulfanyl)butan-1-amine.

Molecular Properties

Compound NameN-(hydroxy-methylidene-oxo-λ6-sulfanyl)butan-1-amine
PubChem CID57043387
Molecular FormulaC5H13NO2S
Molecular Weight151.23 g/mol
Exact Mass151.07
IUPAC NameN-(hydroxy-methylidene-oxo-λ6-sulfanyl)butan-1-amine
SMILESC=S(=O)(O)NCCCC
InChIInChI=1S/C5H13NO2S/c1-3-4-5-6-9(2,7)8/h2-5H2,1H3,(H2,6,7,8)
InChIKeyAGANXNDNRODNFS-UHFFFAOYSA-N
XLogP0.48
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.23
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-methylidene-oxo-λ6-sulfanyl)butan-1-amine?
The IUPAC name of N-(hydroxy-methylidene-oxo-λ6-sulfanyl)butan-1-amine (CID 57043387) is N-(hydroxy-methylidene-oxo-λ6-sulfanyl)butan-1-amine.
What is the SMILES notation for N-(hydroxy-methylidene-oxo-λ6-sulfanyl)butan-1-amine?
The canonical SMILES for N-(hydroxy-methylidene-oxo-λ6-sulfanyl)butan-1-amine is C=S(=O)(O)NCCCC.
What is the InChIKey of N-(hydroxy-methylidene-oxo-λ6-sulfanyl)butan-1-amine?
The InChIKey is AGANXNDNRODNFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13NO2S/c1-3-4-5-6-9(2,7)8/h2-5H2,1H3,(H2,6,7,8).
What are the key properties of N-(hydroxy-methylidene-oxo-λ6-sulfanyl)butan-1-amine?
N-(hydroxy-methylidene-oxo-λ6-sulfanyl)butan-1-amine has a molecular weight of 151.23 g/mol, XLogP of 0.48, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(hydroxy-methylidene-oxo-λ6-sulfanyl)butan-1-amine is sourced from PubChem (CID 57043387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).