1-[(2,3,4,5,6-pentafluorophenyl)methoxymethyl]pyrrolidine-3-thiol

C12H12F5NOS — CID 18440986

IUPAC1-[(2,3,4,5,6-pentafluorophenyl)methoxymethyl]pyrrolidine-3-thiol
SMILESFc1c(F)c(F)c(COCN2CCC(S)C2)c(F)c1F
InChIInChI=1S/C12H12F5NOS/c13-8-7(9(14)11(16)12(17)10(8)15)4-19-5-18-2-1-6(20)3-18/h6,20H,1-5H2
InChIKeyHIECLKPGSVJSAM-UHFFFAOYSA-N
MW313.29 g/mol
LogP2.86
Rot. Bonds4

About 1-[(2,3,4,5,6-pentafluorophenyl)methoxymethyl]pyrrolidine-3-thiol

1-[(2,3,4,5,6-pentafluorophenyl)methoxymethyl]pyrrolidine-3-thiol (PubChem CID 18440986) has the molecular formula C12H12F5NOS and a molecular weight of 313.29 g/mol. Its IUPAC name is 1-[(2,3,4,5,6-pentafluorophenyl)methoxymethyl]pyrrolidine-3-thiol.

Molecular Properties

Compound Name1-[(2,3,4,5,6-pentafluorophenyl)methoxymethyl]pyrrolidine-3-thiol
PubChem CID18440986
Molecular FormulaC12H12F5NOS
Molecular Weight313.29 g/mol
Exact Mass313.06
IUPAC Name1-[(2,3,4,5,6-pentafluorophenyl)methoxymethyl]pyrrolidine-3-thiol
SMILESFc1c(F)c(F)c(COCN2CCC(S)C2)c(F)c1F
InChIInChI=1S/C12H12F5NOS/c13-8-7(9(14)11(16)12(17)10(8)15)4-19-5-18-2-1-6(20)3-18/h6,20H,1-5H2
InChIKeyHIECLKPGSVJSAM-UHFFFAOYSA-N
XLogP2.86
TPSA12.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.29
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,3,4,5,6-pentafluorophenyl)methoxymethyl]pyrrolidine-3-thiol?
The IUPAC name of 1-[(2,3,4,5,6-pentafluorophenyl)methoxymethyl]pyrrolidine-3-thiol (CID 18440986) is 1-[(2,3,4,5,6-pentafluorophenyl)methoxymethyl]pyrrolidine-3-thiol.
What is the SMILES notation for 1-[(2,3,4,5,6-pentafluorophenyl)methoxymethyl]pyrrolidine-3-thiol?
The canonical SMILES for 1-[(2,3,4,5,6-pentafluorophenyl)methoxymethyl]pyrrolidine-3-thiol is Fc1c(F)c(F)c(COCN2CCC(S)C2)c(F)c1F.
What is the InChIKey of 1-[(2,3,4,5,6-pentafluorophenyl)methoxymethyl]pyrrolidine-3-thiol?
The InChIKey is HIECLKPGSVJSAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F5NOS/c13-8-7(9(14)11(16)12(17)10(8)15)4-19-5-18-2-1-6(20)3-18/h6,20H,1-5H2.
What are the key properties of 1-[(2,3,4,5,6-pentafluorophenyl)methoxymethyl]pyrrolidine-3-thiol?
1-[(2,3,4,5,6-pentafluorophenyl)methoxymethyl]pyrrolidine-3-thiol has a molecular weight of 313.29 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,3,4,5,6-pentafluorophenyl)methoxymethyl]pyrrolidine-3-thiol is sourced from PubChem (CID 18440986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).