[2-[(3-fluorophenyl)methoxy]phenyl]-pyrrolidin-1-ylmethanethione

C18H18FNOS — CID 974562

IUPAC[2-[(3-fluorophenyl)methoxy]phenyl]-pyrrolidin-1-ylmethanethione
SMILESFc1cccc(COc2ccccc2C(=S)N2CCCC2)c1
InChIInChI=1S/C18H18FNOS/c19-15-7-5-6-14(12-15)13-21-17-9-2-1-8-16(17)18(22)20-10-3-4-11-20/h1-2,5-9,12H,3-4,10-11,13H2
InChIKeyJXYOVVNYWLQCIP-UHFFFAOYSA-N
MW315.41 g/mol
LogP4.18
Rot. Bonds4

About [2-[(3-fluorophenyl)methoxy]phenyl]-pyrrolidin-1-ylmethanethione

[2-[(3-fluorophenyl)methoxy]phenyl]-pyrrolidin-1-ylmethanethione (PubChem CID 974562) has the molecular formula C18H18FNOS and a molecular weight of 315.41 g/mol. Its IUPAC name is [2-[(3-fluorophenyl)methoxy]phenyl]-pyrrolidin-1-ylmethanethione.

Molecular Properties

Compound Name[2-[(3-fluorophenyl)methoxy]phenyl]-pyrrolidin-1-ylmethanethione
PubChem CID974562
Molecular FormulaC18H18FNOS
Molecular Weight315.41 g/mol
Exact Mass315.11
IUPAC Name[2-[(3-fluorophenyl)methoxy]phenyl]-pyrrolidin-1-ylmethanethione
SMILESFc1cccc(COc2ccccc2C(=S)N2CCCC2)c1
InChIInChI=1S/C18H18FNOS/c19-15-7-5-6-14(12-15)13-21-17-9-2-1-8-16(17)18(22)20-10-3-4-11-20/h1-2,5-9,12H,3-4,10-11,13H2
InChIKeyJXYOVVNYWLQCIP-UHFFFAOYSA-N
XLogP4.18
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 [2-[(3-fluorophenyl)methoxy]phenyl]-pyrrolidin-1-ylmethanethione?
The IUPAC name of [2-[(3-fluorophenyl)methoxy]phenyl]-pyrrolidin-1-ylmethanethione (CID 974562) is [2-[(3-fluorophenyl)methoxy]phenyl]-pyrrolidin-1-ylmethanethione.
What is the SMILES notation for [2-[(3-fluorophenyl)methoxy]phenyl]-pyrrolidin-1-ylmethanethione?
The canonical SMILES for [2-[(3-fluorophenyl)methoxy]phenyl]-pyrrolidin-1-ylmethanethione is Fc1cccc(COc2ccccc2C(=S)N2CCCC2)c1.
What is the InChIKey of [2-[(3-fluorophenyl)methoxy]phenyl]-pyrrolidin-1-ylmethanethione?
The InChIKey is JXYOVVNYWLQCIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNOS/c19-15-7-5-6-14(12-15)13-21-17-9-2-1-8-16(17)18(22)20-10-3-4-11-20/h1-2,5-9,12H,3-4,10-11,13H2.
What are the key properties of [2-[(3-fluorophenyl)methoxy]phenyl]-pyrrolidin-1-ylmethanethione?
[2-[(3-fluorophenyl)methoxy]phenyl]-pyrrolidin-1-ylmethanethione has a molecular weight of 315.41 g/mol, XLogP of 4.18, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-fluorophenyl)methoxy]phenyl]-pyrrolidin-1-ylmethanethione is sourced from PubChem (CID 974562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).