N-methyl-3-(trihydroxy-λ4-sulfanyl)propan-1-amine

C4H13NO3S — CID 176945332

IUPACN-methyl-3-(trihydroxy-λ4-sulfanyl)propan-1-amine
SMILESCNCCCS(O)(O)O
InChIInChI=1S/C4H13NO3S/c1-5-3-2-4-9(6,7)8/h5-8H,2-4H2,1H3
InChIKeyBZESBLLCNWIIDE-UHFFFAOYSA-N
MW155.22 g/mol
LogP0.82
Rot. Bonds4

About N-methyl-3-(trihydroxy-λ4-sulfanyl)propan-1-amine

N-methyl-3-(trihydroxy-λ4-sulfanyl)propan-1-amine (PubChem CID 176945332) has the molecular formula C4H13NO3S and a molecular weight of 155.22 g/mol. Its IUPAC name is N-methyl-3-(trihydroxy-λ4-sulfanyl)propan-1-amine.

Molecular Properties

Compound NameN-methyl-3-(trihydroxy-λ4-sulfanyl)propan-1-amine
PubChem CID176945332
Molecular FormulaC4H13NO3S
Molecular Weight155.22 g/mol
Exact Mass155.06
IUPAC NameN-methyl-3-(trihydroxy-λ4-sulfanyl)propan-1-amine
SMILESCNCCCS(O)(O)O
InChIInChI=1S/C4H13NO3S/c1-5-3-2-4-9(6,7)8/h5-8H,2-4H2,1H3
InChIKeyBZESBLLCNWIIDE-UHFFFAOYSA-N
XLogP0.82
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.22
LogP ≤ 50.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-methyl-3-(trihydroxy-λ4-sulfanyl)propan-1-amine?
The IUPAC name of N-methyl-3-(trihydroxy-λ4-sulfanyl)propan-1-amine (CID 176945332) is N-methyl-3-(trihydroxy-λ4-sulfanyl)propan-1-amine.
What is the SMILES notation for N-methyl-3-(trihydroxy-λ4-sulfanyl)propan-1-amine?
The canonical SMILES for N-methyl-3-(trihydroxy-λ4-sulfanyl)propan-1-amine is CNCCCS(O)(O)O.
What is the InChIKey of N-methyl-3-(trihydroxy-λ4-sulfanyl)propan-1-amine?
The InChIKey is BZESBLLCNWIIDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H13NO3S/c1-5-3-2-4-9(6,7)8/h5-8H,2-4H2,1H3.
What are the key properties of N-methyl-3-(trihydroxy-λ4-sulfanyl)propan-1-amine?
N-methyl-3-(trihydroxy-λ4-sulfanyl)propan-1-amine has a molecular weight of 155.22 g/mol, XLogP of 0.82, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-(trihydroxy-λ4-sulfanyl)propan-1-amine is sourced from PubChem (CID 176945332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).