propylaminomethanesulfinic acid

C4H11NO2S — CID 154347890

IUPACpropylaminomethanesulfinic acid
SMILESCCCNCS(=O)O
InChIInChI=1S/C4H11NO2S/c1-2-3-5-4-8(6)7/h5H,2-4H2,1H3,(H,6,7)
InChIKeyNDUSMKIINIYGHT-UHFFFAOYSA-N
MW137.20 g/mol
LogP0.17
Rot. Bonds4

About propylaminomethanesulfinic acid

propylaminomethanesulfinic acid (PubChem CID 154347890) has the molecular formula C4H11NO2S and a molecular weight of 137.20 g/mol. Its IUPAC name is propylaminomethanesulfinic acid.

Molecular Properties

Compound Namepropylaminomethanesulfinic acid
PubChem CID154347890
Molecular FormulaC4H11NO2S
Molecular Weight137.20 g/mol
Exact Mass137.05
IUPAC Namepropylaminomethanesulfinic acid
SMILESCCCNCS(=O)O
InChIInChI=1S/C4H11NO2S/c1-2-3-5-4-8(6)7/h5H,2-4H2,1H3,(H,6,7)
InChIKeyNDUSMKIINIYGHT-UHFFFAOYSA-N
XLogP0.17
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.20
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propylaminomethanesulfinic acid?
The IUPAC name of propylaminomethanesulfinic acid (CID 154347890) is propylaminomethanesulfinic acid.
What is the SMILES notation for propylaminomethanesulfinic acid?
The canonical SMILES for propylaminomethanesulfinic acid is CCCNCS(=O)O.
What is the InChIKey of propylaminomethanesulfinic acid?
The InChIKey is NDUSMKIINIYGHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H11NO2S/c1-2-3-5-4-8(6)7/h5H,2-4H2,1H3,(H,6,7).
What are the key properties of propylaminomethanesulfinic acid?
propylaminomethanesulfinic acid has a molecular weight of 137.20 g/mol, XLogP of 0.17, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propylaminomethanesulfinic acid is sourced from PubChem (CID 154347890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).