2-(1,3-dimethylpyrrol-2-yl)ethanesulfinate

C8H12NO2S- — CID 66972788

IUPAC2-(1,3-dimethylpyrrol-2-yl)ethanesulfinate
SMILESCc1ccn(C)c1CCS(=O)[O-]
InChIInChI=1S/C8H13NO2S/c1-7-3-5-9(2)8(7)4-6-12(10)11/h3,5H,4,6H2,1-2H3,(H,10,11)/p-1
InChIKeyWADNDKXSJUQIDS-UHFFFAOYSA-M
MW186.26 g/mol
LogP0.76
Rot. Bonds3

About 2-(1,3-dimethylpyrrol-2-yl)ethanesulfinate

2-(1,3-dimethylpyrrol-2-yl)ethanesulfinate (PubChem CID 66972788) has the molecular formula C8H12NO2S- and a molecular weight of 186.26 g/mol. Its IUPAC name is 2-(1,3-dimethylpyrrol-2-yl)ethanesulfinate.

Molecular Properties

Compound Name2-(1,3-dimethylpyrrol-2-yl)ethanesulfinate
PubChem CID66972788
Molecular FormulaC8H12NO2S-
Molecular Weight186.26 g/mol
Exact Mass186.06
IUPAC Name2-(1,3-dimethylpyrrol-2-yl)ethanesulfinate
SMILESCc1ccn(C)c1CCS(=O)[O-]
InChIInChI=1S/C8H13NO2S/c1-7-3-5-9(2)8(7)4-6-12(10)11/h3,5H,4,6H2,1-2H3,(H,10,11)/p-1
InChIKeyWADNDKXSJUQIDS-UHFFFAOYSA-M
XLogP0.76
TPSA45.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.26
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(1,3-dimethylpyrrol-2-yl)ethanesulfinate?
The IUPAC name of 2-(1,3-dimethylpyrrol-2-yl)ethanesulfinate (CID 66972788) is 2-(1,3-dimethylpyrrol-2-yl)ethanesulfinate.
What is the SMILES notation for 2-(1,3-dimethylpyrrol-2-yl)ethanesulfinate?
The canonical SMILES for 2-(1,3-dimethylpyrrol-2-yl)ethanesulfinate is Cc1ccn(C)c1CCS(=O)[O-].
What is the InChIKey of 2-(1,3-dimethylpyrrol-2-yl)ethanesulfinate?
The InChIKey is WADNDKXSJUQIDS-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H13NO2S/c1-7-3-5-9(2)8(7)4-6-12(10)11/h3,5H,4,6H2,1-2H3,(H,10,11)/p-1.
What are the key properties of 2-(1,3-dimethylpyrrol-2-yl)ethanesulfinate?
2-(1,3-dimethylpyrrol-2-yl)ethanesulfinate has a molecular weight of 186.26 g/mol, XLogP of 0.76, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dimethylpyrrol-2-yl)ethanesulfinate is sourced from PubChem (CID 66972788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).