[4-(aminooxymethyl)thian-4-yl]methanol

C7H15NO2S — CID 105437212

IUPAC[4-(aminooxymethyl)thian-4-yl]methanol
SMILESNOCC1(CO)CCSCC1
InChIInChI=1S/C7H15NO2S/c8-10-6-7(5-9)1-3-11-4-2-7/h9H,1-6,8H2
InChIKeyVULLLDRURVWSSM-UHFFFAOYSA-N
MW177.27 g/mol
LogP0.38
Rot. Bonds3

About [4-(aminooxymethyl)thian-4-yl]methanol

[4-(aminooxymethyl)thian-4-yl]methanol (PubChem CID 105437212) has the molecular formula C7H15NO2S and a molecular weight of 177.27 g/mol. Its IUPAC name is [4-(aminooxymethyl)thian-4-yl]methanol.

Molecular Properties

Compound Name[4-(aminooxymethyl)thian-4-yl]methanol
PubChem CID105437212
Molecular FormulaC7H15NO2S
Molecular Weight177.27 g/mol
Exact Mass177.08
IUPAC Name[4-(aminooxymethyl)thian-4-yl]methanol
SMILESNOCC1(CO)CCSCC1
InChIInChI=1S/C7H15NO2S/c8-10-6-7(5-9)1-3-11-4-2-7/h9H,1-6,8H2
InChIKeyVULLLDRURVWSSM-UHFFFAOYSA-N
XLogP0.38
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.27
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [4-(aminooxymethyl)thian-4-yl]methanol 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 [4-(aminooxymethyl)thian-4-yl]methanol?
The IUPAC name of [4-(aminooxymethyl)thian-4-yl]methanol (CID 105437212) is [4-(aminooxymethyl)thian-4-yl]methanol.
What is the SMILES notation for [4-(aminooxymethyl)thian-4-yl]methanol?
The canonical SMILES for [4-(aminooxymethyl)thian-4-yl]methanol is NOCC1(CO)CCSCC1.
What is the InChIKey of [4-(aminooxymethyl)thian-4-yl]methanol?
The InChIKey is VULLLDRURVWSSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NO2S/c8-10-6-7(5-9)1-3-11-4-2-7/h9H,1-6,8H2.
What are the key properties of [4-(aminooxymethyl)thian-4-yl]methanol?
[4-(aminooxymethyl)thian-4-yl]methanol has a molecular weight of 177.27 g/mol, XLogP of 0.38, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(aminooxymethyl)thian-4-yl]methanol is sourced from PubChem (CID 105437212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).