[4-[(2-fluorophenyl)methylsulfanyl]-3-nitrophenyl]-pyrrolidin-1-ylmethanone

C18H17FN2O3S — CID 4689062

IUPAC[4-[(2-fluorophenyl)methylsulfanyl]-3-nitrophenyl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1ccc(SCc2ccccc2F)c([N+](=O)[O-])c1)N1CCCC1
InChIInChI=1S/C18H17FN2O3S/c19-15-6-2-1-5-14(15)12-25-17-8-7-13(11-16(17)21(23)24)18(22)20-9-3-4-10-20/h1-2,5-8,11H,3-4,9-10,12H2
InChIKeyPROLHINYUPYKAO-UHFFFAOYSA-N
MW360.41 g/mol
LogP4.26
Rot. Bonds5

About [4-[(2-fluorophenyl)methylsulfanyl]-3-nitrophenyl]-pyrrolidin-1-ylmethanone

[4-[(2-fluorophenyl)methylsulfanyl]-3-nitrophenyl]-pyrrolidin-1-ylmethanone (PubChem CID 4689062) has the molecular formula C18H17FN2O3S and a molecular weight of 360.41 g/mol. Its IUPAC name is [4-[(2-fluorophenyl)methylsulfanyl]-3-nitrophenyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[4-[(2-fluorophenyl)methylsulfanyl]-3-nitrophenyl]-pyrrolidin-1-ylmethanone
PubChem CID4689062
Molecular FormulaC18H17FN2O3S
Molecular Weight360.41 g/mol
Exact Mass360.09
IUPAC Name[4-[(2-fluorophenyl)methylsulfanyl]-3-nitrophenyl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1ccc(SCc2ccccc2F)c([N+](=O)[O-])c1)N1CCCC1
InChIInChI=1S/C18H17FN2O3S/c19-15-6-2-1-5-14(15)12-25-17-8-7-13(11-16(17)21(23)24)18(22)20-9-3-4-10-20/h1-2,5-8,11H,3-4,9-10,12H2
InChIKeyPROLHINYUPYKAO-UHFFFAOYSA-N
XLogP4.26
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[(2-fluorophenyl)methylsulfanyl]-3-nitrophenyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [4-[(2-fluorophenyl)methylsulfanyl]-3-nitrophenyl]-pyrrolidin-1-ylmethanone (CID 4689062) is [4-[(2-fluorophenyl)methylsulfanyl]-3-nitrophenyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [4-[(2-fluorophenyl)methylsulfanyl]-3-nitrophenyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [4-[(2-fluorophenyl)methylsulfanyl]-3-nitrophenyl]-pyrrolidin-1-ylmethanone is O=C(c1ccc(SCc2ccccc2F)c([N+](=O)[O-])c1)N1CCCC1.
What is the InChIKey of [4-[(2-fluorophenyl)methylsulfanyl]-3-nitrophenyl]-pyrrolidin-1-ylmethanone?
The InChIKey is PROLHINYUPYKAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN2O3S/c19-15-6-2-1-5-14(15)12-25-17-8-7-13(11-16(17)21(23)24)18(22)20-9-3-4-10-20/h1-2,5-8,11H,3-4,9-10,12H2.
What are the key properties of [4-[(2-fluorophenyl)methylsulfanyl]-3-nitrophenyl]-pyrrolidin-1-ylmethanone?
[4-[(2-fluorophenyl)methylsulfanyl]-3-nitrophenyl]-pyrrolidin-1-ylmethanone has a molecular weight of 360.41 g/mol, XLogP of 4.26, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-fluorophenyl)methylsulfanyl]-3-nitrophenyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 4689062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).