[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]-pyrrolidin-1-ylmethanethione

C18H17ClFNOS — CID 974561

IUPAC[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]-pyrrolidin-1-ylmethanethione
SMILESFc1ccccc1COc1ccc(C(=S)N2CCCC2)cc1Cl
InChIInChI=1S/C18H17ClFNOS/c19-15-11-13(18(23)21-9-3-4-10-21)7-8-17(15)22-12-14-5-1-2-6-16(14)20/h1-2,5-8,11H,3-4,9-10,12H2
InChIKeyFYSDABYDQCSYCU-UHFFFAOYSA-N
MW349.86 g/mol
LogP4.83
Rot. Bonds4

About [3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]-pyrrolidin-1-ylmethanethione

[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]-pyrrolidin-1-ylmethanethione (PubChem CID 974561) has the molecular formula C18H17ClFNOS and a molecular weight of 349.86 g/mol. Its IUPAC name is [3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]-pyrrolidin-1-ylmethanethione.

Molecular Properties

Compound Name[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]-pyrrolidin-1-ylmethanethione
PubChem CID974561
Molecular FormulaC18H17ClFNOS
Molecular Weight349.86 g/mol
Exact Mass349.07
IUPAC Name[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]-pyrrolidin-1-ylmethanethione
SMILESFc1ccccc1COc1ccc(C(=S)N2CCCC2)cc1Cl
InChIInChI=1S/C18H17ClFNOS/c19-15-11-13(18(23)21-9-3-4-10-21)7-8-17(15)22-12-14-5-1-2-6-16(14)20/h1-2,5-8,11H,3-4,9-10,12H2
InChIKeyFYSDABYDQCSYCU-UHFFFAOYSA-N
XLogP4.83
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.86
LogP ≤ 54.83
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 [3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]-pyrrolidin-1-ylmethanethione?
The IUPAC name of [3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]-pyrrolidin-1-ylmethanethione (CID 974561) is [3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]-pyrrolidin-1-ylmethanethione.
What is the SMILES notation for [3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]-pyrrolidin-1-ylmethanethione?
The canonical SMILES for [3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]-pyrrolidin-1-ylmethanethione is Fc1ccccc1COc1ccc(C(=S)N2CCCC2)cc1Cl.
What is the InChIKey of [3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]-pyrrolidin-1-ylmethanethione?
The InChIKey is FYSDABYDQCSYCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFNOS/c19-15-11-13(18(23)21-9-3-4-10-21)7-8-17(15)22-12-14-5-1-2-6-16(14)20/h1-2,5-8,11H,3-4,9-10,12H2.
What are the key properties of [3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]-pyrrolidin-1-ylmethanethione?
[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]-pyrrolidin-1-ylmethanethione has a molecular weight of 349.86 g/mol, XLogP of 4.83, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]-pyrrolidin-1-ylmethanethione is sourced from PubChem (CID 974561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).