thiadiazepane-4,5-diol

C4H10N2O2S — CID 142545397

IUPACthiadiazepane-4,5-diol
SMILESOC1CCSNNC1O
InChIInChI=1S/C4H10N2O2S/c7-3-1-2-9-6-5-4(3)8/h3-8H,1-2H2
InChIKeyPQXGALLBYLVNAJ-UHFFFAOYSA-N
MW150.20 g/mol
LogP-1.19
Rot. Bonds

About thiadiazepane-4,5-diol

thiadiazepane-4,5-diol (PubChem CID 142545397) has the molecular formula C4H10N2O2S and a molecular weight of 150.20 g/mol. Its IUPAC name is thiadiazepane-4,5-diol.

Molecular Properties

Compound Namethiadiazepane-4,5-diol
PubChem CID142545397
Molecular FormulaC4H10N2O2S
Molecular Weight150.20 g/mol
Exact Mass150.05
IUPAC Namethiadiazepane-4,5-diol
SMILESOC1CCSNNC1O
InChIInChI=1S/C4H10N2O2S/c7-3-1-2-9-6-5-4(3)8/h3-8H,1-2H2
InChIKeyPQXGALLBYLVNAJ-UHFFFAOYSA-N
XLogP-1.19
TPSA64.52 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.20
LogP ≤ 5-1.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of thiadiazepane-4,5-diol?
The IUPAC name of thiadiazepane-4,5-diol (CID 142545397) is thiadiazepane-4,5-diol.
What is the SMILES notation for thiadiazepane-4,5-diol?
The canonical SMILES for thiadiazepane-4,5-diol is OC1CCSNNC1O.
What is the InChIKey of thiadiazepane-4,5-diol?
The InChIKey is PQXGALLBYLVNAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10N2O2S/c7-3-1-2-9-6-5-4(3)8/h3-8H,1-2H2.
What are the key properties of thiadiazepane-4,5-diol?
thiadiazepane-4,5-diol has a molecular weight of 150.20 g/mol, XLogP of -1.19, 0 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for thiadiazepane-4,5-diol is sourced from PubChem (CID 142545397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).