2-[(3,3-difluoropyrrolidin-1-yl)methyl]prop-2-ene-1-thiol

C8H13F2NS — CID 131142913

IUPAC2-[(3,3-difluoropyrrolidin-1-yl)methyl]prop-2-ene-1-thiol
SMILESC=C(CS)CN1CCC(F)(F)C1
InChIInChI=1S/C8H13F2NS/c1-7(5-12)4-11-3-2-8(9,10)6-11/h12H,1-6H2
InChIKeyBUXVUWWYXMHQPA-UHFFFAOYSA-N
MW193.26 g/mol
LogP1.81
Rot. Bonds3

About 2-[(3,3-difluoropyrrolidin-1-yl)methyl]prop-2-ene-1-thiol

2-[(3,3-difluoropyrrolidin-1-yl)methyl]prop-2-ene-1-thiol (PubChem CID 131142913) has the molecular formula C8H13F2NS and a molecular weight of 193.26 g/mol. Its IUPAC name is 2-[(3,3-difluoropyrrolidin-1-yl)methyl]prop-2-ene-1-thiol.

Molecular Properties

Compound Name2-[(3,3-difluoropyrrolidin-1-yl)methyl]prop-2-ene-1-thiol
PubChem CID131142913
Molecular FormulaC8H13F2NS
Molecular Weight193.26 g/mol
Exact Mass193.07
IUPAC Name2-[(3,3-difluoropyrrolidin-1-yl)methyl]prop-2-ene-1-thiol
SMILESC=C(CS)CN1CCC(F)(F)C1
InChIInChI=1S/C8H13F2NS/c1-7(5-12)4-11-3-2-8(9,10)6-11/h12H,1-6H2
InChIKeyBUXVUWWYXMHQPA-UHFFFAOYSA-N
XLogP1.81
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.26
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,3-difluoropyrrolidin-1-yl)methyl]prop-2-ene-1-thiol?
The IUPAC name of 2-[(3,3-difluoropyrrolidin-1-yl)methyl]prop-2-ene-1-thiol (CID 131142913) is 2-[(3,3-difluoropyrrolidin-1-yl)methyl]prop-2-ene-1-thiol.
What is the SMILES notation for 2-[(3,3-difluoropyrrolidin-1-yl)methyl]prop-2-ene-1-thiol?
The canonical SMILES for 2-[(3,3-difluoropyrrolidin-1-yl)methyl]prop-2-ene-1-thiol is C=C(CS)CN1CCC(F)(F)C1.
What is the InChIKey of 2-[(3,3-difluoropyrrolidin-1-yl)methyl]prop-2-ene-1-thiol?
The InChIKey is BUXVUWWYXMHQPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F2NS/c1-7(5-12)4-11-3-2-8(9,10)6-11/h12H,1-6H2.
What are the key properties of 2-[(3,3-difluoropyrrolidin-1-yl)methyl]prop-2-ene-1-thiol?
2-[(3,3-difluoropyrrolidin-1-yl)methyl]prop-2-ene-1-thiol has a molecular weight of 193.26 g/mol, XLogP of 1.81, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,3-difluoropyrrolidin-1-yl)methyl]prop-2-ene-1-thiol is sourced from PubChem (CID 131142913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).