2-[2-[(4-fluorophenyl)sulfanylmethyl]prop-2-enyl]pyrrolidine

C14H18FNS — CID 170043563

IUPAC2-[2-[(4-fluorophenyl)sulfanylmethyl]prop-2-enyl]pyrrolidine
SMILESC=C(CSc1ccc(F)cc1)CC1CCCN1
InChIInChI=1S/C14H18FNS/c1-11(9-13-3-2-8-16-13)10-17-14-6-4-12(15)5-7-14/h4-7,13,16H,1-3,8-10H2
InChIKeyZMZBSKYGFJORCO-UHFFFAOYSA-N
MW251.37 g/mol
LogP3.62
Rot. Bonds5

About 2-[2-[(4-fluorophenyl)sulfanylmethyl]prop-2-enyl]pyrrolidine

2-[2-[(4-fluorophenyl)sulfanylmethyl]prop-2-enyl]pyrrolidine (PubChem CID 170043563) has the molecular formula C14H18FNS and a molecular weight of 251.37 g/mol. Its IUPAC name is 2-[2-[(4-fluorophenyl)sulfanylmethyl]prop-2-enyl]pyrrolidine.

Molecular Properties

Compound Name2-[2-[(4-fluorophenyl)sulfanylmethyl]prop-2-enyl]pyrrolidine
PubChem CID170043563
Molecular FormulaC14H18FNS
Molecular Weight251.37 g/mol
Exact Mass251.11
IUPAC Name2-[2-[(4-fluorophenyl)sulfanylmethyl]prop-2-enyl]pyrrolidine
SMILESC=C(CSc1ccc(F)cc1)CC1CCCN1
InChIInChI=1S/C14H18FNS/c1-11(9-13-3-2-8-16-13)10-17-14-6-4-12(15)5-7-14/h4-7,13,16H,1-3,8-10H2
InChIKeyZMZBSKYGFJORCO-UHFFFAOYSA-N
XLogP3.62
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.37
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-fluorophenyl)sulfanylmethyl]prop-2-enyl]pyrrolidine?
The IUPAC name of 2-[2-[(4-fluorophenyl)sulfanylmethyl]prop-2-enyl]pyrrolidine (CID 170043563) is 2-[2-[(4-fluorophenyl)sulfanylmethyl]prop-2-enyl]pyrrolidine.
What is the SMILES notation for 2-[2-[(4-fluorophenyl)sulfanylmethyl]prop-2-enyl]pyrrolidine?
The canonical SMILES for 2-[2-[(4-fluorophenyl)sulfanylmethyl]prop-2-enyl]pyrrolidine is C=C(CSc1ccc(F)cc1)CC1CCCN1.
What is the InChIKey of 2-[2-[(4-fluorophenyl)sulfanylmethyl]prop-2-enyl]pyrrolidine?
The InChIKey is ZMZBSKYGFJORCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNS/c1-11(9-13-3-2-8-16-13)10-17-14-6-4-12(15)5-7-14/h4-7,13,16H,1-3,8-10H2.
What are the key properties of 2-[2-[(4-fluorophenyl)sulfanylmethyl]prop-2-enyl]pyrrolidine?
2-[2-[(4-fluorophenyl)sulfanylmethyl]prop-2-enyl]pyrrolidine has a molecular weight of 251.37 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-fluorophenyl)sulfanylmethyl]prop-2-enyl]pyrrolidine is sourced from PubChem (CID 170043563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).