2-prop-2-enylthiane 1,1-dioxide;hydrate

C8H16O3S — CID 70020504

IUPAC2-prop-2-enylthiane 1,1-dioxide;hydrate
SMILESC=CCC1CCCCS1(=O)=O.O
InChIInChI=1S/C8H14O2S.H2O/c1-2-5-8-6-3-4-7-11(8,9)10;/h2,8H,1,3-7H2;1H2
InChIKeyKUVLINBZRAZKCB-UHFFFAOYSA-N
MW192.28 g/mol
LogP0.71
Rot. Bonds2

About 2-prop-2-enylthiane 1,1-dioxide;hydrate

2-prop-2-enylthiane 1,1-dioxide;hydrate (PubChem CID 70020504) has the molecular formula C8H16O3S and a molecular weight of 192.28 g/mol. Its IUPAC name is 2-prop-2-enylthiane 1,1-dioxide;hydrate.

Molecular Properties

Compound Name2-prop-2-enylthiane 1,1-dioxide;hydrate
PubChem CID70020504
Molecular FormulaC8H16O3S
Molecular Weight192.28 g/mol
Exact Mass192.08
IUPAC Name2-prop-2-enylthiane 1,1-dioxide;hydrate
SMILESC=CCC1CCCCS1(=O)=O.O
InChIInChI=1S/C8H14O2S.H2O/c1-2-5-8-6-3-4-7-11(8,9)10;/h2,8H,1,3-7H2;1H2
InChIKeyKUVLINBZRAZKCB-UHFFFAOYSA-N
XLogP0.71
TPSA65.64 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.28
LogP ≤ 50.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-prop-2-enylthiane 1,1-dioxide;hydrate 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 2-prop-2-enylthiane 1,1-dioxide;hydrate?
The IUPAC name of 2-prop-2-enylthiane 1,1-dioxide;hydrate (CID 70020504) is 2-prop-2-enylthiane 1,1-dioxide;hydrate.
What is the SMILES notation for 2-prop-2-enylthiane 1,1-dioxide;hydrate?
The canonical SMILES for 2-prop-2-enylthiane 1,1-dioxide;hydrate is C=CCC1CCCCS1(=O)=O.O.
What is the InChIKey of 2-prop-2-enylthiane 1,1-dioxide;hydrate?
The InChIKey is KUVLINBZRAZKCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2S.H2O/c1-2-5-8-6-3-4-7-11(8,9)10;/h2,8H,1,3-7H2;1H2.
What are the key properties of 2-prop-2-enylthiane 1,1-dioxide;hydrate?
2-prop-2-enylthiane 1,1-dioxide;hydrate has a molecular weight of 192.28 g/mol, XLogP of 0.71, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-2-enylthiane 1,1-dioxide;hydrate is sourced from PubChem (CID 70020504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).