N-butylbutan-1-amine;sulfurous acid

C8H21NO3S — CID 12998341

IUPACN-butylbutan-1-amine;sulfurous acid
SMILESCCCCNCCCC.O=S(O)O
InChIInChI=1S/C8H19N.H2O3S/c1-3-5-7-9-8-6-4-2;1-4(2)3/h9H,3-8H2,1-2H3;(H2,1,2,3)
InChIKeyXAFGBGWOYGJMQK-UHFFFAOYSA-N
MW211.33 g/mol
LogP1.86
Rot. Bonds6

About N-butylbutan-1-amine;sulfurous acid

N-butylbutan-1-amine;sulfurous acid (PubChem CID 12998341) has the molecular formula C8H21NO3S and a molecular weight of 211.33 g/mol. Its IUPAC name is N-butylbutan-1-amine;sulfurous acid.

Molecular Properties

Compound NameN-butylbutan-1-amine;sulfurous acid
PubChem CID12998341
Molecular FormulaC8H21NO3S
Molecular Weight211.33 g/mol
Exact Mass211.12
IUPAC NameN-butylbutan-1-amine;sulfurous acid
SMILESCCCCNCCCC.O=S(O)O
InChIInChI=1S/C8H19N.H2O3S/c1-3-5-7-9-8-6-4-2;1-4(2)3/h9H,3-8H2,1-2H3;(H2,1,2,3)
InChIKeyXAFGBGWOYGJMQK-UHFFFAOYSA-N
XLogP1.86
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.33
LogP ≤ 51.86
H-Bond Donors ≤ 53
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 N-butylbutan-1-amine;sulfurous acid?
The IUPAC name of N-butylbutan-1-amine;sulfurous acid (CID 12998341) is N-butylbutan-1-amine;sulfurous acid.
What is the SMILES notation for N-butylbutan-1-amine;sulfurous acid?
The canonical SMILES for N-butylbutan-1-amine;sulfurous acid is CCCCNCCCC.O=S(O)O.
What is the InChIKey of N-butylbutan-1-amine;sulfurous acid?
The InChIKey is XAFGBGWOYGJMQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19N.H2O3S/c1-3-5-7-9-8-6-4-2;1-4(2)3/h9H,3-8H2,1-2H3;(H2,1,2,3).
What are the key properties of N-butylbutan-1-amine;sulfurous acid?
N-butylbutan-1-amine;sulfurous acid has a molecular weight of 211.33 g/mol, XLogP of 1.86, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butylbutan-1-amine;sulfurous acid is sourced from PubChem (CID 12998341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).