2-(4-methylthiophen-3-yl)oxyethanesulfinate

C7H9O3S2- — CID 57062467

IUPAC2-(4-methylthiophen-3-yl)oxyethanesulfinate
SMILESCc1cscc1OCCS(=O)[O-]
InChIInChI=1S/C7H10O3S2/c1-6-4-11-5-7(6)10-2-3-12(8)9/h4-5H,2-3H2,1H3,(H,8,9)/p-1
InChIKeyVAMDGEBWIIHXBS-UHFFFAOYSA-M
MW205.28 g/mol
LogP1.31
Rot. Bonds4

About 2-(4-methylthiophen-3-yl)oxyethanesulfinate

2-(4-methylthiophen-3-yl)oxyethanesulfinate (PubChem CID 57062467) has the molecular formula C7H9O3S2- and a molecular weight of 205.28 g/mol. Its IUPAC name is 2-(4-methylthiophen-3-yl)oxyethanesulfinate.

Molecular Properties

Compound Name2-(4-methylthiophen-3-yl)oxyethanesulfinate
PubChem CID57062467
Molecular FormulaC7H9O3S2-
Molecular Weight205.28 g/mol
Exact Mass205.00
IUPAC Name2-(4-methylthiophen-3-yl)oxyethanesulfinate
SMILESCc1cscc1OCCS(=O)[O-]
InChIInChI=1S/C7H10O3S2/c1-6-4-11-5-7(6)10-2-3-12(8)9/h4-5H,2-3H2,1H3,(H,8,9)/p-1
InChIKeyVAMDGEBWIIHXBS-UHFFFAOYSA-M
XLogP1.31
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.28
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylthiophen-3-yl)oxyethanesulfinate?
The IUPAC name of 2-(4-methylthiophen-3-yl)oxyethanesulfinate (CID 57062467) is 2-(4-methylthiophen-3-yl)oxyethanesulfinate.
What is the SMILES notation for 2-(4-methylthiophen-3-yl)oxyethanesulfinate?
The canonical SMILES for 2-(4-methylthiophen-3-yl)oxyethanesulfinate is Cc1cscc1OCCS(=O)[O-].
What is the InChIKey of 2-(4-methylthiophen-3-yl)oxyethanesulfinate?
The InChIKey is VAMDGEBWIIHXBS-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H10O3S2/c1-6-4-11-5-7(6)10-2-3-12(8)9/h4-5H,2-3H2,1H3,(H,8,9)/p-1.
What are the key properties of 2-(4-methylthiophen-3-yl)oxyethanesulfinate?
2-(4-methylthiophen-3-yl)oxyethanesulfinate has a molecular weight of 205.28 g/mol, XLogP of 1.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylthiophen-3-yl)oxyethanesulfinate is sourced from PubChem (CID 57062467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).