[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]-pyrrolidin-1-ylmethanethione

C18H16Cl2FNOS — CID 3503107

IUPAC[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]-pyrrolidin-1-ylmethanethione
SMILESFc1ccc(COc2c(Cl)cc(C(=S)N3CCCC3)cc2Cl)cc1
InChIInChI=1S/C18H16Cl2FNOS/c19-15-9-13(18(24)22-7-1-2-8-22)10-16(20)17(15)23-11-12-3-5-14(21)6-4-12/h3-6,9-10H,1-2,7-8,11H2
InChIKeyOLVBSATYONPGDC-UHFFFAOYSA-N
MW384.30 g/mol
LogP5.48
Rot. Bonds4

About [3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]-pyrrolidin-1-ylmethanethione

[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]-pyrrolidin-1-ylmethanethione (PubChem CID 3503107) has the molecular formula C18H16Cl2FNOS and a molecular weight of 384.30 g/mol. Its IUPAC name is [3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]-pyrrolidin-1-ylmethanethione.

Molecular Properties

Compound Name[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]-pyrrolidin-1-ylmethanethione
PubChem CID3503107
Molecular FormulaC18H16Cl2FNOS
Molecular Weight384.30 g/mol
Exact Mass383.03
IUPAC Name[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]-pyrrolidin-1-ylmethanethione
SMILESFc1ccc(COc2c(Cl)cc(C(=S)N3CCCC3)cc2Cl)cc1
InChIInChI=1S/C18H16Cl2FNOS/c19-15-9-13(18(24)22-7-1-2-8-22)10-16(20)17(15)23-11-12-3-5-14(21)6-4-12/h3-6,9-10H,1-2,7-8,11H2
InChIKeyOLVBSATYONPGDC-UHFFFAOYSA-N
XLogP5.48
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.30
LogP ≤ 55.48
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 [3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]-pyrrolidin-1-ylmethanethione?
The IUPAC name of [3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]-pyrrolidin-1-ylmethanethione (CID 3503107) is [3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]-pyrrolidin-1-ylmethanethione.
What is the SMILES notation for [3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]-pyrrolidin-1-ylmethanethione?
The canonical SMILES for [3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]-pyrrolidin-1-ylmethanethione is Fc1ccc(COc2c(Cl)cc(C(=S)N3CCCC3)cc2Cl)cc1.
What is the InChIKey of [3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]-pyrrolidin-1-ylmethanethione?
The InChIKey is OLVBSATYONPGDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2FNOS/c19-15-9-13(18(24)22-7-1-2-8-22)10-16(20)17(15)23-11-12-3-5-14(21)6-4-12/h3-6,9-10H,1-2,7-8,11H2.
What are the key properties of [3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]-pyrrolidin-1-ylmethanethione?
[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]-pyrrolidin-1-ylmethanethione has a molecular weight of 384.30 g/mol, XLogP of 5.48, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]-pyrrolidin-1-ylmethanethione is sourced from PubChem (CID 3503107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).