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

C18H16Cl2FNOS — CID 3256134

IUPAC[3,5-dichloro-4-[(3-fluorophenyl)methoxy]phenyl]-pyrrolidin-1-ylmethanethione
SMILESFc1cccc(COc2c(Cl)cc(C(=S)N3CCCC3)cc2Cl)c1
InChIInChI=1S/C18H16Cl2FNOS/c19-15-9-13(18(24)22-6-1-2-7-22)10-16(20)17(15)23-11-12-4-3-5-14(21)8-12/h3-5,8-10H,1-2,6-7,11H2
InChIKeyBLWQUITWQWLETB-UHFFFAOYSA-N
MW384.30 g/mol
LogP5.48
Rot. Bonds4

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

[3,5-dichloro-4-[(3-fluorophenyl)methoxy]phenyl]-pyrrolidin-1-ylmethanethione (PubChem CID 3256134) has the molecular formula C18H16Cl2FNOS and a molecular weight of 384.30 g/mol. Its IUPAC name is [3,5-dichloro-4-[(3-fluorophenyl)methoxy]phenyl]-pyrrolidin-1-ylmethanethione.

Molecular Properties

Compound Name[3,5-dichloro-4-[(3-fluorophenyl)methoxy]phenyl]-pyrrolidin-1-ylmethanethione
PubChem CID3256134
Molecular FormulaC18H16Cl2FNOS
Molecular Weight384.30 g/mol
Exact Mass383.03
IUPAC Name[3,5-dichloro-4-[(3-fluorophenyl)methoxy]phenyl]-pyrrolidin-1-ylmethanethione
SMILESFc1cccc(COc2c(Cl)cc(C(=S)N3CCCC3)cc2Cl)c1
InChIInChI=1S/C18H16Cl2FNOS/c19-15-9-13(18(24)22-6-1-2-7-22)10-16(20)17(15)23-11-12-4-3-5-14(21)8-12/h3-5,8-10H,1-2,6-7,11H2
InChIKeyBLWQUITWQWLETB-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-[(3-fluorophenyl)methoxy]phenyl]-pyrrolidin-1-ylmethanethione?
The IUPAC name of [3,5-dichloro-4-[(3-fluorophenyl)methoxy]phenyl]-pyrrolidin-1-ylmethanethione (CID 3256134) is [3,5-dichloro-4-[(3-fluorophenyl)methoxy]phenyl]-pyrrolidin-1-ylmethanethione.
What is the SMILES notation for [3,5-dichloro-4-[(3-fluorophenyl)methoxy]phenyl]-pyrrolidin-1-ylmethanethione?
The canonical SMILES for [3,5-dichloro-4-[(3-fluorophenyl)methoxy]phenyl]-pyrrolidin-1-ylmethanethione is Fc1cccc(COc2c(Cl)cc(C(=S)N3CCCC3)cc2Cl)c1.
What is the InChIKey of [3,5-dichloro-4-[(3-fluorophenyl)methoxy]phenyl]-pyrrolidin-1-ylmethanethione?
The InChIKey is BLWQUITWQWLETB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2FNOS/c19-15-9-13(18(24)22-6-1-2-7-22)10-16(20)17(15)23-11-12-4-3-5-14(21)8-12/h3-5,8-10H,1-2,6-7,11H2.
What are the key properties of [3,5-dichloro-4-[(3-fluorophenyl)methoxy]phenyl]-pyrrolidin-1-ylmethanethione?
[3,5-dichloro-4-[(3-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-[(3-fluorophenyl)methoxy]phenyl]-pyrrolidin-1-ylmethanethione is sourced from PubChem (CID 3256134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).