butyliminomethanesulfinic acid

C5H11NO2S — CID 91559800

IUPACbutyliminomethanesulfinic acid
SMILESCCCC/N=C/S(=O)O
InChIInChI=1S/C5H11NO2S/c1-2-3-4-6-5-9(7)8/h5H,2-4H2,1H3,(H,7,8)/b6-5+
InChIKeyCEXSMKJKEQVPJC-AATRIKPKSA-N
MW149.22 g/mol
LogP1.04
Rot. Bonds4

About butyliminomethanesulfinic acid

butyliminomethanesulfinic acid (PubChem CID 91559800) has the molecular formula C5H11NO2S and a molecular weight of 149.22 g/mol. Its IUPAC name is butyliminomethanesulfinic acid.

Molecular Properties

Compound Namebutyliminomethanesulfinic acid
PubChem CID91559800
Molecular FormulaC5H11NO2S
Molecular Weight149.22 g/mol
Exact Mass149.05
IUPAC Namebutyliminomethanesulfinic acid
SMILESCCCC/N=C/S(=O)O
InChIInChI=1S/C5H11NO2S/c1-2-3-4-6-5-9(7)8/h5H,2-4H2,1H3,(H,7,8)/b6-5+
InChIKeyCEXSMKJKEQVPJC-AATRIKPKSA-N
XLogP1.04
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.22
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyliminomethanesulfinic acid?
The IUPAC name of butyliminomethanesulfinic acid (CID 91559800) is butyliminomethanesulfinic acid.
What is the SMILES notation for butyliminomethanesulfinic acid?
The canonical SMILES for butyliminomethanesulfinic acid is CCCC/N=C/S(=O)O.
What is the InChIKey of butyliminomethanesulfinic acid?
The InChIKey is CEXSMKJKEQVPJC-AATRIKPKSA-N. The full InChI is InChI=1S/C5H11NO2S/c1-2-3-4-6-5-9(7)8/h5H,2-4H2,1H3,(H,7,8)/b6-5+.
What are the key properties of butyliminomethanesulfinic acid?
butyliminomethanesulfinic acid has a molecular weight of 149.22 g/mol, XLogP of 1.04, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyliminomethanesulfinic acid is sourced from PubChem (CID 91559800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).