1-amino-2-methylsulfonylethanol

C3H9NO3S — CID 151548996

IUPAC1-amino-2-methylsulfonylethanol
SMILESCS(=O)(=O)CC(N)O
InChIInChI=1S/C3H9NO3S/c1-8(6,7)2-3(4)5/h3,5H,2,4H2,1H3
InChIKeyQABGQSRQAJLPAP-UHFFFAOYSA-N
MW139.18 g/mol
LogP-1.69
Rot. Bonds2

About 1-amino-2-methylsulfonylethanol

1-amino-2-methylsulfonylethanol (PubChem CID 151548996) has the molecular formula C3H9NO3S and a molecular weight of 139.18 g/mol. Its IUPAC name is 1-amino-2-methylsulfonylethanol.

Molecular Properties

Compound Name1-amino-2-methylsulfonylethanol
PubChem CID151548996
Molecular FormulaC3H9NO3S
Molecular Weight139.18 g/mol
Exact Mass139.03
IUPAC Name1-amino-2-methylsulfonylethanol
SMILESCS(=O)(=O)CC(N)O
InChIInChI=1S/C3H9NO3S/c1-8(6,7)2-3(4)5/h3,5H,2,4H2,1H3
InChIKeyQABGQSRQAJLPAP-UHFFFAOYSA-N
XLogP-1.69
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.18
LogP ≤ 5-1.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-amino-2-methylsulfonylethanol?
The IUPAC name of 1-amino-2-methylsulfonylethanol (CID 151548996) is 1-amino-2-methylsulfonylethanol.
What is the SMILES notation for 1-amino-2-methylsulfonylethanol?
The canonical SMILES for 1-amino-2-methylsulfonylethanol is CS(=O)(=O)CC(N)O.
What is the InChIKey of 1-amino-2-methylsulfonylethanol?
The InChIKey is QABGQSRQAJLPAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H9NO3S/c1-8(6,7)2-3(4)5/h3,5H,2,4H2,1H3.
What are the key properties of 1-amino-2-methylsulfonylethanol?
1-amino-2-methylsulfonylethanol has a molecular weight of 139.18 g/mol, XLogP of -1.69, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2-methylsulfonylethanol is sourced from PubChem (CID 151548996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).