thiophen-3-yl methanesulfonate

C5H6O3S2 — CID 18424467

IUPACthiophen-3-yl methanesulfonate
SMILESCS(=O)(=O)Oc1ccsc1
InChIInChI=1S/C5H6O3S2/c1-10(6,7)8-5-2-3-9-4-5/h2-4H,1H3
InChIKeyKKQIJBQRIKEEPV-UHFFFAOYSA-N
MW178.23 g/mol
LogP1.09
Rot. Bonds2

About thiophen-3-yl methanesulfonate

thiophen-3-yl methanesulfonate (PubChem CID 18424467) has the molecular formula C5H6O3S2 and a molecular weight of 178.23 g/mol. Its IUPAC name is thiophen-3-yl methanesulfonate.

Molecular Properties

Compound Namethiophen-3-yl methanesulfonate
PubChem CID18424467
Molecular FormulaC5H6O3S2
Molecular Weight178.23 g/mol
Exact Mass177.98
IUPAC Namethiophen-3-yl methanesulfonate
SMILESCS(=O)(=O)Oc1ccsc1
InChIInChI=1S/C5H6O3S2/c1-10(6,7)8-5-2-3-9-4-5/h2-4H,1H3
InChIKeyKKQIJBQRIKEEPV-UHFFFAOYSA-N
XLogP1.09
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 51.09
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 thiophen-3-yl methanesulfonate?
The IUPAC name of thiophen-3-yl methanesulfonate (CID 18424467) is thiophen-3-yl methanesulfonate.
What is the SMILES notation for thiophen-3-yl methanesulfonate?
The canonical SMILES for thiophen-3-yl methanesulfonate is CS(=O)(=O)Oc1ccsc1.
What is the InChIKey of thiophen-3-yl methanesulfonate?
The InChIKey is KKQIJBQRIKEEPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6O3S2/c1-10(6,7)8-5-2-3-9-4-5/h2-4H,1H3.
What are the key properties of thiophen-3-yl methanesulfonate?
thiophen-3-yl methanesulfonate has a molecular weight of 178.23 g/mol, XLogP of 1.09, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for thiophen-3-yl methanesulfonate is sourced from PubChem (CID 18424467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).