N-ethylethanamine;sulfurous acid

C4H13NO3S — CID 13000360

IUPACN-ethylethanamine;sulfurous acid
SMILESCCNCC.O=S(O)O
InChIInChI=1S/C4H11N.H2O3S/c1-3-5-4-2;1-4(2)3/h5H,3-4H2,1-2H3;(H2,1,2,3)
InChIKeyMRSYJIKDSVHIGE-UHFFFAOYSA-N
MW155.22 g/mol
LogP0.30
Rot. Bonds2

About N-ethylethanamine;sulfurous acid

N-ethylethanamine;sulfurous acid (PubChem CID 13000360) has the molecular formula C4H13NO3S and a molecular weight of 155.22 g/mol. Its IUPAC name is N-ethylethanamine;sulfurous acid.

Molecular Properties

Compound NameN-ethylethanamine;sulfurous acid
PubChem CID13000360
Molecular FormulaC4H13NO3S
Molecular Weight155.22 g/mol
Exact Mass155.06
IUPAC NameN-ethylethanamine;sulfurous acid
SMILESCCNCC.O=S(O)O
InChIInChI=1S/C4H11N.H2O3S/c1-3-5-4-2;1-4(2)3/h5H,3-4H2,1-2H3;(H2,1,2,3)
InChIKeyMRSYJIKDSVHIGE-UHFFFAOYSA-N
XLogP0.30
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.22
LogP ≤ 50.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-ethylethanamine;sulfurous acid?
The IUPAC name of N-ethylethanamine;sulfurous acid (CID 13000360) is N-ethylethanamine;sulfurous acid.
What is the SMILES notation for N-ethylethanamine;sulfurous acid?
The canonical SMILES for N-ethylethanamine;sulfurous acid is CCNCC.O=S(O)O.
What is the InChIKey of N-ethylethanamine;sulfurous acid?
The InChIKey is MRSYJIKDSVHIGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H11N.H2O3S/c1-3-5-4-2;1-4(2)3/h5H,3-4H2,1-2H3;(H2,1,2,3).
What are the key properties of N-ethylethanamine;sulfurous acid?
N-ethylethanamine;sulfurous acid has a molecular weight of 155.22 g/mol, XLogP of 0.30, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethylethanamine;sulfurous acid is sourced from PubChem (CID 13000360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).