2-(3-fluoropyrrolidin-1-yl)ethyl-dimethyl-methylsulfanyl-λ4-sulfane

C9H20FNS2 — CID 123716091

IUPAC2-(3-fluoropyrrolidin-1-yl)ethyl-dimethyl-methylsulfanyl-λ4-sulfane
SMILESCSS(C)(C)CCN1CCC(F)C1
InChIInChI=1S/C9H20FNS2/c1-12-13(2,3)7-6-11-5-4-9(10)8-11/h9H,4-8H2,1-3H3
InChIKeyMNNTWCFKGAGSBM-UHFFFAOYSA-N
MW225.40 g/mol
LogP2.37
Rot. Bonds4

About 2-(3-fluoropyrrolidin-1-yl)ethyl-dimethyl-methylsulfanyl-λ4-sulfane

2-(3-fluoropyrrolidin-1-yl)ethyl-dimethyl-methylsulfanyl-λ4-sulfane (PubChem CID 123716091) has the molecular formula C9H20FNS2 and a molecular weight of 225.40 g/mol. Its IUPAC name is 2-(3-fluoropyrrolidin-1-yl)ethyl-dimethyl-methylsulfanyl-λ4-sulfane.

Molecular Properties

Compound Name2-(3-fluoropyrrolidin-1-yl)ethyl-dimethyl-methylsulfanyl-λ4-sulfane
PubChem CID123716091
Molecular FormulaC9H20FNS2
Molecular Weight225.40 g/mol
Exact Mass225.10
IUPAC Name2-(3-fluoropyrrolidin-1-yl)ethyl-dimethyl-methylsulfanyl-λ4-sulfane
SMILESCSS(C)(C)CCN1CCC(F)C1
InChIInChI=1S/C9H20FNS2/c1-12-13(2,3)7-6-11-5-4-9(10)8-11/h9H,4-8H2,1-3H3
InChIKeyMNNTWCFKGAGSBM-UHFFFAOYSA-N
XLogP2.37
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.40
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoropyrrolidin-1-yl)ethyl-dimethyl-methylsulfanyl-λ4-sulfane?
The IUPAC name of 2-(3-fluoropyrrolidin-1-yl)ethyl-dimethyl-methylsulfanyl-λ4-sulfane (CID 123716091) is 2-(3-fluoropyrrolidin-1-yl)ethyl-dimethyl-methylsulfanyl-λ4-sulfane.
What is the SMILES notation for 2-(3-fluoropyrrolidin-1-yl)ethyl-dimethyl-methylsulfanyl-λ4-sulfane?
The canonical SMILES for 2-(3-fluoropyrrolidin-1-yl)ethyl-dimethyl-methylsulfanyl-λ4-sulfane is CSS(C)(C)CCN1CCC(F)C1.
What is the InChIKey of 2-(3-fluoropyrrolidin-1-yl)ethyl-dimethyl-methylsulfanyl-λ4-sulfane?
The InChIKey is MNNTWCFKGAGSBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20FNS2/c1-12-13(2,3)7-6-11-5-4-9(10)8-11/h9H,4-8H2,1-3H3.
What are the key properties of 2-(3-fluoropyrrolidin-1-yl)ethyl-dimethyl-methylsulfanyl-λ4-sulfane?
2-(3-fluoropyrrolidin-1-yl)ethyl-dimethyl-methylsulfanyl-λ4-sulfane has a molecular weight of 225.40 g/mol, XLogP of 2.37, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoropyrrolidin-1-yl)ethyl-dimethyl-methylsulfanyl-λ4-sulfane is sourced from PubChem (CID 123716091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).