3-methyldithietan-3-ol

C3H6OS2 — CID 156768091

IUPAC3-methyldithietan-3-ol
SMILESCC1(O)CSS1
InChIInChI=1S/C3H6OS2/c1-3(4)2-5-6-3/h4H,2H2,1H3
InChIKeyQLRWVDQEQOOIAW-UHFFFAOYSA-N
MW122.21 g/mol
LogP1.09
Rot. Bonds

About 3-methyldithietan-3-ol

3-methyldithietan-3-ol (PubChem CID 156768091) has the molecular formula C3H6OS2 and a molecular weight of 122.21 g/mol. Its IUPAC name is 3-methyldithietan-3-ol.

Molecular Properties

Compound Name3-methyldithietan-3-ol
PubChem CID156768091
Molecular FormulaC3H6OS2
Molecular Weight122.21 g/mol
Exact Mass121.99
IUPAC Name3-methyldithietan-3-ol
SMILESCC1(O)CSS1
InChIInChI=1S/C3H6OS2/c1-3(4)2-5-6-3/h4H,2H2,1H3
InChIKeyQLRWVDQEQOOIAW-UHFFFAOYSA-N
XLogP1.09
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.21
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyldithietan-3-ol?
The IUPAC name of 3-methyldithietan-3-ol (CID 156768091) is 3-methyldithietan-3-ol.
What is the SMILES notation for 3-methyldithietan-3-ol?
The canonical SMILES for 3-methyldithietan-3-ol is CC1(O)CSS1.
What is the InChIKey of 3-methyldithietan-3-ol?
The InChIKey is QLRWVDQEQOOIAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6OS2/c1-3(4)2-5-6-3/h4H,2H2,1H3.
What are the key properties of 3-methyldithietan-3-ol?
3-methyldithietan-3-ol has a molecular weight of 122.21 g/mol, XLogP of 1.09, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyldithietan-3-ol is sourced from PubChem (CID 156768091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).