N-ethyl-4-methylsulfonylbutan-1-amine

C7H17NO2S — CID 55070787

IUPACN-ethyl-4-methylsulfonylbutan-1-amine
SMILESCCNCCCCS(C)(=O)=O
InChIInChI=1S/C7H17NO2S/c1-3-8-6-4-5-7-11(2,9)10/h8H,3-7H2,1-2H3
InChIKeyGEFDPWBJCJZVEM-UHFFFAOYSA-N
MW179.28 g/mol
LogP0.42
Rot. Bonds6

About N-ethyl-4-methylsulfonylbutan-1-amine

N-ethyl-4-methylsulfonylbutan-1-amine (PubChem CID 55070787) has the molecular formula C7H17NO2S and a molecular weight of 179.28 g/mol. Its IUPAC name is N-ethyl-4-methylsulfonylbutan-1-amine.

Molecular Properties

Compound NameN-ethyl-4-methylsulfonylbutan-1-amine
PubChem CID55070787
Molecular FormulaC7H17NO2S
Molecular Weight179.28 g/mol
Exact Mass179.10
IUPAC NameN-ethyl-4-methylsulfonylbutan-1-amine
SMILESCCNCCCCS(C)(=O)=O
InChIInChI=1S/C7H17NO2S/c1-3-8-6-4-5-7-11(2,9)10/h8H,3-7H2,1-2H3
InChIKeyGEFDPWBJCJZVEM-UHFFFAOYSA-N
XLogP0.42
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.28
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-ethyl-4-methylsulfonylbutan-1-amine?
The IUPAC name of N-ethyl-4-methylsulfonylbutan-1-amine (CID 55070787) is N-ethyl-4-methylsulfonylbutan-1-amine.
What is the SMILES notation for N-ethyl-4-methylsulfonylbutan-1-amine?
The canonical SMILES for N-ethyl-4-methylsulfonylbutan-1-amine is CCNCCCCS(C)(=O)=O.
What is the InChIKey of N-ethyl-4-methylsulfonylbutan-1-amine?
The InChIKey is GEFDPWBJCJZVEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H17NO2S/c1-3-8-6-4-5-7-11(2,9)10/h8H,3-7H2,1-2H3.
What are the key properties of N-ethyl-4-methylsulfonylbutan-1-amine?
N-ethyl-4-methylsulfonylbutan-1-amine has a molecular weight of 179.28 g/mol, XLogP of 0.42, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-methylsulfonylbutan-1-amine is sourced from PubChem (CID 55070787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).