2-methylsulfanylethanesulfonate

C3H7O3S2- — CID 18343309

IUPAC2-methylsulfanylethanesulfonate
SMILESCSCCS(=O)(=O)[O-]
InChIInChI=1S/C3H8O3S2/c1-7-2-3-8(4,5)6/h2-3H2,1H3,(H,4,5,6)/p-1
InChIKeyFGMRHOCVEPGURB-UHFFFAOYSA-M
MW155.22 g/mol
LogP-0.11
Rot. Bonds3

About 2-methylsulfanylethanesulfonate

2-methylsulfanylethanesulfonate (PubChem CID 18343309) has the molecular formula C3H7O3S2- and a molecular weight of 155.22 g/mol. Its IUPAC name is 2-methylsulfanylethanesulfonate.

Molecular Properties

Compound Name2-methylsulfanylethanesulfonate
PubChem CID18343309
Molecular FormulaC3H7O3S2-
Molecular Weight155.22 g/mol
Exact Mass154.98
IUPAC Name2-methylsulfanylethanesulfonate
SMILESCSCCS(=O)(=O)[O-]
InChIInChI=1S/C3H8O3S2/c1-7-2-3-8(4,5)6/h2-3H2,1H3,(H,4,5,6)/p-1
InChIKeyFGMRHOCVEPGURB-UHFFFAOYSA-M
XLogP-0.11
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.22
LogP ≤ 5-0.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanylethanesulfonate?
The IUPAC name of 2-methylsulfanylethanesulfonate (CID 18343309) is 2-methylsulfanylethanesulfonate.
What is the SMILES notation for 2-methylsulfanylethanesulfonate?
The canonical SMILES for 2-methylsulfanylethanesulfonate is CSCCS(=O)(=O)[O-].
What is the InChIKey of 2-methylsulfanylethanesulfonate?
The InChIKey is FGMRHOCVEPGURB-UHFFFAOYSA-M. The full InChI is InChI=1S/C3H8O3S2/c1-7-2-3-8(4,5)6/h2-3H2,1H3,(H,4,5,6)/p-1.
What are the key properties of 2-methylsulfanylethanesulfonate?
2-methylsulfanylethanesulfonate has a molecular weight of 155.22 g/mol, XLogP of -0.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanylethanesulfonate is sourced from PubChem (CID 18343309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).