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

C4H11NO2S — CID 56612290

IUPACN-(hydroxy-methylidene-oxo-λ6-sulfanyl)propan-1-amine
SMILESC=S(=O)(O)NCCC
InChIInChI=1S/C4H11NO2S/c1-3-4-5-8(2,6)7/h2-4H2,1H3,(H2,5,6,7)
InChIKeyAKYAXHIECOMLSS-UHFFFAOYSA-N
MW137.20 g/mol
LogP0.09
Rot. Bonds3

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

N-(hydroxy-methylidene-oxo-λ6-sulfanyl)propan-1-amine (PubChem CID 56612290) has the molecular formula C4H11NO2S and a molecular weight of 137.20 g/mol. Its IUPAC name is N-(hydroxy-methylidene-oxo-λ6-sulfanyl)propan-1-amine.

Molecular Properties

Compound NameN-(hydroxy-methylidene-oxo-λ6-sulfanyl)propan-1-amine
PubChem CID56612290
Molecular FormulaC4H11NO2S
Molecular Weight137.20 g/mol
Exact Mass137.05
IUPAC NameN-(hydroxy-methylidene-oxo-λ6-sulfanyl)propan-1-amine
SMILESC=S(=O)(O)NCCC
InChIInChI=1S/C4H11NO2S/c1-3-4-5-8(2,6)7/h2-4H2,1H3,(H2,5,6,7)
InChIKeyAKYAXHIECOMLSS-UHFFFAOYSA-N
XLogP0.09
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.20
LogP ≤ 50.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'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)propan-1-amine?
The IUPAC name of N-(hydroxy-methylidene-oxo-λ6-sulfanyl)propan-1-amine (CID 56612290) is N-(hydroxy-methylidene-oxo-λ6-sulfanyl)propan-1-amine.
What is the SMILES notation for N-(hydroxy-methylidene-oxo-λ6-sulfanyl)propan-1-amine?
The canonical SMILES for N-(hydroxy-methylidene-oxo-λ6-sulfanyl)propan-1-amine is C=S(=O)(O)NCCC.
What is the InChIKey of N-(hydroxy-methylidene-oxo-λ6-sulfanyl)propan-1-amine?
The InChIKey is AKYAXHIECOMLSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H11NO2S/c1-3-4-5-8(2,6)7/h2-4H2,1H3,(H2,5,6,7).
What are the key properties of N-(hydroxy-methylidene-oxo-λ6-sulfanyl)propan-1-amine?
N-(hydroxy-methylidene-oxo-λ6-sulfanyl)propan-1-amine has a molecular weight of 137.20 g/mol, XLogP of 0.09, 3 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)propan-1-amine is sourced from PubChem (CID 56612290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).