3-amino-4-methylsulfonylbutan-1-ol

C5H13NO3S — CID 64897983

IUPAC3-amino-4-methylsulfonylbutan-1-ol
SMILESCS(=O)(=O)CC(N)CCO
InChIInChI=1S/C5H13NO3S/c1-10(8,9)4-5(6)2-3-7/h5,7H,2-4,6H2,1H3
InChIKeyXIJQREUPQYABJL-UHFFFAOYSA-N
MW167.23 g/mol
LogP-1.26
Rot. Bonds4

About 3-amino-4-methylsulfonylbutan-1-ol

3-amino-4-methylsulfonylbutan-1-ol (PubChem CID 64897983) has the molecular formula C5H13NO3S and a molecular weight of 167.23 g/mol. Its IUPAC name is 3-amino-4-methylsulfonylbutan-1-ol.

Molecular Properties

Compound Name3-amino-4-methylsulfonylbutan-1-ol
PubChem CID64897983
Molecular FormulaC5H13NO3S
Molecular Weight167.23 g/mol
Exact Mass167.06
IUPAC Name3-amino-4-methylsulfonylbutan-1-ol
SMILESCS(=O)(=O)CC(N)CCO
InChIInChI=1S/C5H13NO3S/c1-10(8,9)4-5(6)2-3-7/h5,7H,2-4,6H2,1H3
InChIKeyXIJQREUPQYABJL-UHFFFAOYSA-N
XLogP-1.26
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.23
LogP ≤ 5-1.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-methylsulfonylbutan-1-ol?
The IUPAC name of 3-amino-4-methylsulfonylbutan-1-ol (CID 64897983) is 3-amino-4-methylsulfonylbutan-1-ol.
What is the SMILES notation for 3-amino-4-methylsulfonylbutan-1-ol?
The canonical SMILES for 3-amino-4-methylsulfonylbutan-1-ol is CS(=O)(=O)CC(N)CCO.
What is the InChIKey of 3-amino-4-methylsulfonylbutan-1-ol?
The InChIKey is XIJQREUPQYABJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13NO3S/c1-10(8,9)4-5(6)2-3-7/h5,7H,2-4,6H2,1H3.
What are the key properties of 3-amino-4-methylsulfonylbutan-1-ol?
3-amino-4-methylsulfonylbutan-1-ol has a molecular weight of 167.23 g/mol, XLogP of -1.26, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-methylsulfonylbutan-1-ol is sourced from PubChem (CID 64897983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).