thiolan-3-yl methanesulfonate

C5H10O3S2 — CID 15926107

IUPACthiolan-3-yl methanesulfonate
SMILESCS(=O)(=O)OC1CCSC1
InChIInChI=1S/C5H10O3S2/c1-10(6,7)8-5-2-3-9-4-5/h5H,2-4H2,1H3
InChIKeyCMCJGROFOLESTP-UHFFFAOYSA-N
MW182.27 g/mol
LogP0.47
Rot. Bonds2

About thiolan-3-yl methanesulfonate

thiolan-3-yl methanesulfonate (PubChem CID 15926107) has the molecular formula C5H10O3S2 and a molecular weight of 182.27 g/mol. Its IUPAC name is thiolan-3-yl methanesulfonate.

Molecular Properties

Compound Namethiolan-3-yl methanesulfonate
PubChem CID15926107
Molecular FormulaC5H10O3S2
Molecular Weight182.27 g/mol
Exact Mass182.01
IUPAC Namethiolan-3-yl methanesulfonate
SMILESCS(=O)(=O)OC1CCSC1
InChIInChI=1S/C5H10O3S2/c1-10(6,7)8-5-2-3-9-4-5/h5H,2-4H2,1H3
InChIKeyCMCJGROFOLESTP-UHFFFAOYSA-N
XLogP0.47
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.27
LogP ≤ 50.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of thiolan-3-yl methanesulfonate?
The IUPAC name of thiolan-3-yl methanesulfonate (CID 15926107) is thiolan-3-yl methanesulfonate.
What is the SMILES notation for thiolan-3-yl methanesulfonate?
The canonical SMILES for thiolan-3-yl methanesulfonate is CS(=O)(=O)OC1CCSC1.
What is the InChIKey of thiolan-3-yl methanesulfonate?
The InChIKey is CMCJGROFOLESTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O3S2/c1-10(6,7)8-5-2-3-9-4-5/h5H,2-4H2,1H3.
What are the key properties of thiolan-3-yl methanesulfonate?
thiolan-3-yl methanesulfonate has a molecular weight of 182.27 g/mol, XLogP of 0.47, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for thiolan-3-yl methanesulfonate is sourced from PubChem (CID 15926107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).