2-ethylsulfanylbenzenesulfinate

C8H9O2S2- — CID 152758437

IUPAC2-ethylsulfanylbenzenesulfinate
SMILESCCSc1ccccc1S(=O)[O-]
InChIInChI=1S/C8H10O2S2/c1-2-11-7-5-3-4-6-8(7)12(9)10/h3-6H,2H2,1H3,(H,9,10)/p-1
InChIKeySUMCABWDWXRPQF-UHFFFAOYSA-M
MW201.29 g/mol
LogP2.04
Rot. Bonds3

About 2-ethylsulfanylbenzenesulfinate

2-ethylsulfanylbenzenesulfinate (PubChem CID 152758437) has the molecular formula C8H9O2S2- and a molecular weight of 201.29 g/mol. Its IUPAC name is 2-ethylsulfanylbenzenesulfinate.

Molecular Properties

Compound Name2-ethylsulfanylbenzenesulfinate
PubChem CID152758437
Molecular FormulaC8H9O2S2-
Molecular Weight201.29 g/mol
Exact Mass201.00
IUPAC Name2-ethylsulfanylbenzenesulfinate
SMILESCCSc1ccccc1S(=O)[O-]
InChIInChI=1S/C8H10O2S2/c1-2-11-7-5-3-4-6-8(7)12(9)10/h3-6H,2H2,1H3,(H,9,10)/p-1
InChIKeySUMCABWDWXRPQF-UHFFFAOYSA-M
XLogP2.04
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.29
LogP ≤ 52.04
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-ethylsulfanylbenzenesulfinate?
The IUPAC name of 2-ethylsulfanylbenzenesulfinate (CID 152758437) is 2-ethylsulfanylbenzenesulfinate.
What is the SMILES notation for 2-ethylsulfanylbenzenesulfinate?
The canonical SMILES for 2-ethylsulfanylbenzenesulfinate is CCSc1ccccc1S(=O)[O-].
What is the InChIKey of 2-ethylsulfanylbenzenesulfinate?
The InChIKey is SUMCABWDWXRPQF-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H10O2S2/c1-2-11-7-5-3-4-6-8(7)12(9)10/h3-6H,2H2,1H3,(H,9,10)/p-1.
What are the key properties of 2-ethylsulfanylbenzenesulfinate?
2-ethylsulfanylbenzenesulfinate has a molecular weight of 201.29 g/mol, XLogP of 2.04, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanylbenzenesulfinate is sourced from PubChem (CID 152758437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).