3-amino-4-ethylsulfonylbutan-1-ol

C6H15NO3S — CID 64897788

IUPAC3-amino-4-ethylsulfonylbutan-1-ol
SMILESCCS(=O)(=O)CC(N)CCO
InChIInChI=1S/C6H15NO3S/c1-2-11(9,10)5-6(7)3-4-8/h6,8H,2-5,7H2,1H3
InChIKeyGNDMQZKKGNENIA-UHFFFAOYSA-N
MW181.26 g/mol
LogP-0.87
Rot. Bonds5

About 3-amino-4-ethylsulfonylbutan-1-ol

3-amino-4-ethylsulfonylbutan-1-ol (PubChem CID 64897788) has the molecular formula C6H15NO3S and a molecular weight of 181.26 g/mol. Its IUPAC name is 3-amino-4-ethylsulfonylbutan-1-ol.

Molecular Properties

Compound Name3-amino-4-ethylsulfonylbutan-1-ol
PubChem CID64897788
Molecular FormulaC6H15NO3S
Molecular Weight181.26 g/mol
Exact Mass181.08
IUPAC Name3-amino-4-ethylsulfonylbutan-1-ol
SMILESCCS(=O)(=O)CC(N)CCO
InChIInChI=1S/C6H15NO3S/c1-2-11(9,10)5-6(7)3-4-8/h6,8H,2-5,7H2,1H3
InChIKeyGNDMQZKKGNENIA-UHFFFAOYSA-N
XLogP-0.87
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.26
LogP ≤ 5-0.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-ethylsulfonylbutan-1-ol?
The IUPAC name of 3-amino-4-ethylsulfonylbutan-1-ol (CID 64897788) is 3-amino-4-ethylsulfonylbutan-1-ol.
What is the SMILES notation for 3-amino-4-ethylsulfonylbutan-1-ol?
The canonical SMILES for 3-amino-4-ethylsulfonylbutan-1-ol is CCS(=O)(=O)CC(N)CCO.
What is the InChIKey of 3-amino-4-ethylsulfonylbutan-1-ol?
The InChIKey is GNDMQZKKGNENIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15NO3S/c1-2-11(9,10)5-6(7)3-4-8/h6,8H,2-5,7H2,1H3.
What are the key properties of 3-amino-4-ethylsulfonylbutan-1-ol?
3-amino-4-ethylsulfonylbutan-1-ol has a molecular weight of 181.26 g/mol, XLogP of -0.87, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-ethylsulfonylbutan-1-ol is sourced from PubChem (CID 64897788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).