2-[2-(3-isothiocyanatophenyl)ethyl]pyrrolidine

C13H16N2S — CID 87889178

IUPAC2-[2-(3-isothiocyanatophenyl)ethyl]pyrrolidine
SMILESS=C=Nc1cccc(CCC2CCCN2)c1
InChIInChI=1S/C13H16N2S/c16-10-15-13-4-1-3-11(9-13)6-7-12-5-2-8-14-12/h1,3-4,9,12,14H,2,5-8H2
InChIKeyUIHHJLBJKAOVPM-UHFFFAOYSA-N
MW232.35 g/mol
LogP3.11
Rot. Bonds4

About 2-[2-(3-isothiocyanatophenyl)ethyl]pyrrolidine

2-[2-(3-isothiocyanatophenyl)ethyl]pyrrolidine (PubChem CID 87889178) has the molecular formula C13H16N2S and a molecular weight of 232.35 g/mol. Its IUPAC name is 2-[2-(3-isothiocyanatophenyl)ethyl]pyrrolidine.

Molecular Properties

Compound Name2-[2-(3-isothiocyanatophenyl)ethyl]pyrrolidine
PubChem CID87889178
Molecular FormulaC13H16N2S
Molecular Weight232.35 g/mol
Exact Mass232.10
IUPAC Name2-[2-(3-isothiocyanatophenyl)ethyl]pyrrolidine
SMILESS=C=Nc1cccc(CCC2CCCN2)c1
InChIInChI=1S/C13H16N2S/c16-10-15-13-4-1-3-11(9-13)6-7-12-5-2-8-14-12/h1,3-4,9,12,14H,2,5-8H2
InChIKeyUIHHJLBJKAOVPM-UHFFFAOYSA-N
XLogP3.11
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.35
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[2-(3-chlorophenyl)ethyl]pyrrolidine
CID 82077914
2-[2-(3-methylphenyl)ethyl]azepane
CID 62544067
2-[2-(3-nitrophenyl)ethyl]pyrrolidine
CID 104703830
2-[2-(3-methoxyphenyl)ethyl]azepane
CID 113443145
2-[2-(3-propoxyphenyl)ethyl]piperidine
CID 62497478
2-[2-(4-bromophenyl)ethyl]pyrrolidine
CID 82088395
7-[2-[(2S)-pyrrolidin-2-yl]ethyl]naphthalene-2-carbonitrile
CID 20640458
2-[2-(4-propan-2-yloxyphenyl)ethyl]piperidine
CID 54932964
(2S)-2-[(3-chlorophenyl)methyl]pyrrolidine
CID 7022802
2-[2-(3,5-dimethoxyphenyl)ethyl]pyrrolidine
CID 81148091
2-[2-[4-(trifluoromethoxy)phenyl]ethyl]pyrrolidine
CID 104703817
[4-(2-piperidin-2-ylethyl)phenyl]methanol
CID 174898982

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-isothiocyanatophenyl)ethyl]pyrrolidine?
The IUPAC name of 2-[2-(3-isothiocyanatophenyl)ethyl]pyrrolidine (CID 87889178) is 2-[2-(3-isothiocyanatophenyl)ethyl]pyrrolidine.
What is the SMILES notation for 2-[2-(3-isothiocyanatophenyl)ethyl]pyrrolidine?
The canonical SMILES for 2-[2-(3-isothiocyanatophenyl)ethyl]pyrrolidine is S=C=Nc1cccc(CCC2CCCN2)c1.
What is the InChIKey of 2-[2-(3-isothiocyanatophenyl)ethyl]pyrrolidine?
The InChIKey is UIHHJLBJKAOVPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2S/c16-10-15-13-4-1-3-11(9-13)6-7-12-5-2-8-14-12/h1,3-4,9,12,14H,2,5-8H2.
What are the key properties of 2-[2-(3-isothiocyanatophenyl)ethyl]pyrrolidine?
2-[2-(3-isothiocyanatophenyl)ethyl]pyrrolidine has a molecular weight of 232.35 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-isothiocyanatophenyl)ethyl]pyrrolidine is sourced from PubChem (CID 87889178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).