3-[(3R)-3-fluoropyrrolidin-1-yl]prop-1-yne-1-thiol

C7H10FNS — CID 146554292

IUPAC3-[(3R)-3-fluoropyrrolidin-1-yl]prop-1-yne-1-thiol
SMILESF[C@@H]1CCN(CC#CS)C1
InChIInChI=1S/C7H10FNS/c8-7-2-4-9(6-7)3-1-5-10/h7,10H,2-4,6H2/t7-/m1/s1
InChIKeyBQRAHBRKQDXZIV-SSDOTTSWSA-N
MW159.23 g/mol
LogP0.92
Rot. Bonds1

About 3-[(3R)-3-fluoropyrrolidin-1-yl]prop-1-yne-1-thiol

3-[(3R)-3-fluoropyrrolidin-1-yl]prop-1-yne-1-thiol (PubChem CID 146554292) has the molecular formula C7H10FNS and a molecular weight of 159.23 g/mol. Its IUPAC name is 3-[(3R)-3-fluoropyrrolidin-1-yl]prop-1-yne-1-thiol.

Molecular Properties

Compound Name3-[(3R)-3-fluoropyrrolidin-1-yl]prop-1-yne-1-thiol
PubChem CID146554292
Molecular FormulaC7H10FNS
Molecular Weight159.23 g/mol
Exact Mass159.05
IUPAC Name3-[(3R)-3-fluoropyrrolidin-1-yl]prop-1-yne-1-thiol
SMILESF[C@@H]1CCN(CC#CS)C1
InChIInChI=1S/C7H10FNS/c8-7-2-4-9(6-7)3-1-5-10/h7,10H,2-4,6H2/t7-/m1/s1
InChIKeyBQRAHBRKQDXZIV-SSDOTTSWSA-N
XLogP0.92
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.23
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-3-fluoropyrrolidin-1-yl]prop-1-yne-1-thiol?
The IUPAC name of 3-[(3R)-3-fluoropyrrolidin-1-yl]prop-1-yne-1-thiol (CID 146554292) is 3-[(3R)-3-fluoropyrrolidin-1-yl]prop-1-yne-1-thiol.
What is the SMILES notation for 3-[(3R)-3-fluoropyrrolidin-1-yl]prop-1-yne-1-thiol?
The canonical SMILES for 3-[(3R)-3-fluoropyrrolidin-1-yl]prop-1-yne-1-thiol is F[C@@H]1CCN(CC#CS)C1.
What is the InChIKey of 3-[(3R)-3-fluoropyrrolidin-1-yl]prop-1-yne-1-thiol?
The InChIKey is BQRAHBRKQDXZIV-SSDOTTSWSA-N. The full InChI is InChI=1S/C7H10FNS/c8-7-2-4-9(6-7)3-1-5-10/h7,10H,2-4,6H2/t7-/m1/s1.
What are the key properties of 3-[(3R)-3-fluoropyrrolidin-1-yl]prop-1-yne-1-thiol?
3-[(3R)-3-fluoropyrrolidin-1-yl]prop-1-yne-1-thiol has a molecular weight of 159.23 g/mol, XLogP of 0.92, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-3-fluoropyrrolidin-1-yl]prop-1-yne-1-thiol is sourced from PubChem (CID 146554292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).