5-amino-1-hydroxy-5-methylhexane-3-sulfinic acid

C7H17NO3S — CID 175280956

IUPAC5-amino-1-hydroxy-5-methylhexane-3-sulfinic acid
SMILESCC(C)(N)CC(CCO)S(=O)O
InChIInChI=1S/C7H17NO3S/c1-7(2,8)5-6(3-4-9)12(10)11/h6,9H,3-5,8H2,1-2H3,(H,10,11)
InChIKeyZAOPBZYEWGVXNU-UHFFFAOYSA-N
MW195.28 g/mol
LogP0.09
Rot. Bonds5

About 5-amino-1-hydroxy-5-methylhexane-3-sulfinic acid

5-amino-1-hydroxy-5-methylhexane-3-sulfinic acid (PubChem CID 175280956) has the molecular formula C7H17NO3S and a molecular weight of 195.28 g/mol. Its IUPAC name is 5-amino-1-hydroxy-5-methylhexane-3-sulfinic acid.

Molecular Properties

Compound Name5-amino-1-hydroxy-5-methylhexane-3-sulfinic acid
PubChem CID175280956
Molecular FormulaC7H17NO3S
Molecular Weight195.28 g/mol
Exact Mass195.09
IUPAC Name5-amino-1-hydroxy-5-methylhexane-3-sulfinic acid
SMILESCC(C)(N)CC(CCO)S(=O)O
InChIInChI=1S/C7H17NO3S/c1-7(2,8)5-6(3-4-9)12(10)11/h6,9H,3-5,8H2,1-2H3,(H,10,11)
InChIKeyZAOPBZYEWGVXNU-UHFFFAOYSA-N
XLogP0.09
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.28
LogP ≤ 50.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Analyze 5-amino-1-hydroxy-5-methylhexane-3-sulfinic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-hydroxy-5-methylhexane-3-sulfinic acid?
The IUPAC name of 5-amino-1-hydroxy-5-methylhexane-3-sulfinic acid (CID 175280956) is 5-amino-1-hydroxy-5-methylhexane-3-sulfinic acid.
What is the SMILES notation for 5-amino-1-hydroxy-5-methylhexane-3-sulfinic acid?
The canonical SMILES for 5-amino-1-hydroxy-5-methylhexane-3-sulfinic acid is CC(C)(N)CC(CCO)S(=O)O.
What is the InChIKey of 5-amino-1-hydroxy-5-methylhexane-3-sulfinic acid?
The InChIKey is ZAOPBZYEWGVXNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H17NO3S/c1-7(2,8)5-6(3-4-9)12(10)11/h6,9H,3-5,8H2,1-2H3,(H,10,11).
What are the key properties of 5-amino-1-hydroxy-5-methylhexane-3-sulfinic acid?
5-amino-1-hydroxy-5-methylhexane-3-sulfinic acid has a molecular weight of 195.28 g/mol, XLogP of 0.09, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-hydroxy-5-methylhexane-3-sulfinic acid is sourced from PubChem (CID 175280956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).