2-fluoro-3-sulfinatosulfanylbutane

C4H8FO2S2- — CID 166950399

IUPAC2-fluoro-3-sulfinatosulfanylbutane
SMILESCC(F)C(C)SS(=O)[O-]
InChIInChI=1S/C4H9FO2S2/c1-3(5)4(2)8-9(6)7/h3-4H,1-2H3,(H,6,7)/p-1
InChIKeyRZGBDSARMRYNCE-UHFFFAOYSA-M
MW171.24 g/mol
LogP1.26
Rot. Bonds3

About 2-fluoro-3-sulfinatosulfanylbutane

2-fluoro-3-sulfinatosulfanylbutane (PubChem CID 166950399) has the molecular formula C4H8FO2S2- and a molecular weight of 171.24 g/mol. Its IUPAC name is 2-fluoro-3-sulfinatosulfanylbutane.

Molecular Properties

Compound Name2-fluoro-3-sulfinatosulfanylbutane
PubChem CID166950399
Molecular FormulaC4H8FO2S2-
Molecular Weight171.24 g/mol
Exact Mass171.00
IUPAC Name2-fluoro-3-sulfinatosulfanylbutane
SMILESCC(F)C(C)SS(=O)[O-]
InChIInChI=1S/C4H9FO2S2/c1-3(5)4(2)8-9(6)7/h3-4H,1-2H3,(H,6,7)/p-1
InChIKeyRZGBDSARMRYNCE-UHFFFAOYSA-M
XLogP1.26
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-sulfinatosulfanylbutane?
The IUPAC name of 2-fluoro-3-sulfinatosulfanylbutane (CID 166950399) is 2-fluoro-3-sulfinatosulfanylbutane.
What is the SMILES notation for 2-fluoro-3-sulfinatosulfanylbutane?
The canonical SMILES for 2-fluoro-3-sulfinatosulfanylbutane is CC(F)C(C)SS(=O)[O-].
What is the InChIKey of 2-fluoro-3-sulfinatosulfanylbutane?
The InChIKey is RZGBDSARMRYNCE-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H9FO2S2/c1-3(5)4(2)8-9(6)7/h3-4H,1-2H3,(H,6,7)/p-1.
What are the key properties of 2-fluoro-3-sulfinatosulfanylbutane?
2-fluoro-3-sulfinatosulfanylbutane has a molecular weight of 171.24 g/mol, XLogP of 1.26, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-sulfinatosulfanylbutane is sourced from PubChem (CID 166950399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).