tert-butyl-[(3R)-3-fluoropyrrolidin-1-yl]-methylidene-oxo-λ6-sulfane

C9H18FNOS — CID 89078447

IUPACtert-butyl-[(3R)-3-fluoropyrrolidin-1-yl]-methylidene-oxo-λ6-sulfane
SMILESC=S(=O)(N1CC[C@@H](F)C1)C(C)(C)C
InChIInChI=1S/C9H18FNOS/c1-9(2,3)13(4,12)11-6-5-8(10)7-11/h8H,4-7H2,1-3H3/t8-,13?/m1/s1
InChIKeyYMNYGOJKWIJBSD-UOGPZTOASA-N
MW207.31 g/mol
LogP1.46
Rot. Bonds1

About tert-butyl-[(3R)-3-fluoropyrrolidin-1-yl]-methylidene-oxo-λ6-sulfane

tert-butyl-[(3R)-3-fluoropyrrolidin-1-yl]-methylidene-oxo-λ6-sulfane (PubChem CID 89078447) has the molecular formula C9H18FNOS and a molecular weight of 207.31 g/mol. Its IUPAC name is tert-butyl-[(3R)-3-fluoropyrrolidin-1-yl]-methylidene-oxo-λ6-sulfane.

Molecular Properties

Compound Nametert-butyl-[(3R)-3-fluoropyrrolidin-1-yl]-methylidene-oxo-λ6-sulfane
PubChem CID89078447
Molecular FormulaC9H18FNOS
Molecular Weight207.31 g/mol
Exact Mass207.11
IUPAC Nametert-butyl-[(3R)-3-fluoropyrrolidin-1-yl]-methylidene-oxo-λ6-sulfane
SMILESC=S(=O)(N1CC[C@@H](F)C1)C(C)(C)C
InChIInChI=1S/C9H18FNOS/c1-9(2,3)13(4,12)11-6-5-8(10)7-11/h8H,4-7H2,1-3H3/t8-,13?/m1/s1
InChIKeyYMNYGOJKWIJBSD-UOGPZTOASA-N
XLogP1.46
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.31
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(3R)-3-fluoropyrrolidin-1-yl]-methylidene-oxo-λ6-sulfane?
The IUPAC name of tert-butyl-[(3R)-3-fluoropyrrolidin-1-yl]-methylidene-oxo-λ6-sulfane (CID 89078447) is tert-butyl-[(3R)-3-fluoropyrrolidin-1-yl]-methylidene-oxo-λ6-sulfane.
What is the SMILES notation for tert-butyl-[(3R)-3-fluoropyrrolidin-1-yl]-methylidene-oxo-λ6-sulfane?
The canonical SMILES for tert-butyl-[(3R)-3-fluoropyrrolidin-1-yl]-methylidene-oxo-λ6-sulfane is C=S(=O)(N1CC[C@@H](F)C1)C(C)(C)C.
What is the InChIKey of tert-butyl-[(3R)-3-fluoropyrrolidin-1-yl]-methylidene-oxo-λ6-sulfane?
The InChIKey is YMNYGOJKWIJBSD-UOGPZTOASA-N. The full InChI is InChI=1S/C9H18FNOS/c1-9(2,3)13(4,12)11-6-5-8(10)7-11/h8H,4-7H2,1-3H3/t8-,13?/m1/s1.
What are the key properties of tert-butyl-[(3R)-3-fluoropyrrolidin-1-yl]-methylidene-oxo-λ6-sulfane?
tert-butyl-[(3R)-3-fluoropyrrolidin-1-yl]-methylidene-oxo-λ6-sulfane has a molecular weight of 207.31 g/mol, XLogP of 1.46, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(3R)-3-fluoropyrrolidin-1-yl]-methylidene-oxo-λ6-sulfane is sourced from PubChem (CID 89078447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).