pyridine;thietane 1,1-dioxide;hydrate

C8H13NO3S — CID 173157812

IUPACpyridine;thietane 1,1-dioxide;hydrate
SMILESO.O=S1(=O)CCC1.c1ccncc1
InChIInChI=1S/C5H5N.C3H6O2S.H2O/c1-2-4-6-5-3-1;4-6(5)2-1-3-6;/h1-5H;1-3H2;1H2
InChIKeyPPLUJQNAOPAFDQ-UHFFFAOYSA-N
MW203.26 g/mol
LogP0.06
Rot. Bonds

About pyridine;thietane 1,1-dioxide;hydrate

pyridine;thietane 1,1-dioxide;hydrate (PubChem CID 173157812) has the molecular formula C8H13NO3S and a molecular weight of 203.26 g/mol. Its IUPAC name is pyridine;thietane 1,1-dioxide;hydrate.

Molecular Properties

Compound Namepyridine;thietane 1,1-dioxide;hydrate
PubChem CID173157812
Molecular FormulaC8H13NO3S
Molecular Weight203.26 g/mol
Exact Mass203.06
IUPAC Namepyridine;thietane 1,1-dioxide;hydrate
SMILESO.O=S1(=O)CCC1.c1ccncc1
InChIInChI=1S/C5H5N.C3H6O2S.H2O/c1-2-4-6-5-3-1;4-6(5)2-1-3-6;/h1-5H;1-3H2;1H2
InChIKeyPPLUJQNAOPAFDQ-UHFFFAOYSA-N
XLogP0.06
TPSA78.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.26
LogP ≤ 50.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of pyridine;thietane 1,1-dioxide;hydrate?
The IUPAC name of pyridine;thietane 1,1-dioxide;hydrate (CID 173157812) is pyridine;thietane 1,1-dioxide;hydrate.
What is the SMILES notation for pyridine;thietane 1,1-dioxide;hydrate?
The canonical SMILES for pyridine;thietane 1,1-dioxide;hydrate is O.O=S1(=O)CCC1.c1ccncc1.
What is the InChIKey of pyridine;thietane 1,1-dioxide;hydrate?
The InChIKey is PPLUJQNAOPAFDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5N.C3H6O2S.H2O/c1-2-4-6-5-3-1;4-6(5)2-1-3-6;/h1-5H;1-3H2;1H2.
What are the key properties of pyridine;thietane 1,1-dioxide;hydrate?
pyridine;thietane 1,1-dioxide;hydrate has a molecular weight of 203.26 g/mol, XLogP of 0.06, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pyridine;thietane 1,1-dioxide;hydrate is sourced from PubChem (CID 173157812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).