[2-(3-fluorophenyl)-5-propylpyrrolidin-1-yl] thiohypoiodite;4-methylbenzenethiol

C20H25FINS2 — CID 143934296

IUPAC[2-(3-fluorophenyl)-5-propylpyrrolidin-1-yl] thiohypoiodite;4-methylbenzenethiol
SMILESCCCC1CCC(c2cccc(F)c2)N1SI.Cc1ccc(S)cc1
InChIInChI=1S/C13H17FINS.C7H8S/c1-2-4-12-7-8-13(16(12)17-15)10-5-3-6-11(14)9-10;1-6-2-4-7(8)5-3-6/h3,5-6,9,12-13H,2,4,7-8H2,1H3;2-5,8H,1H3
InChIKeyQTNUARDLVXHQPQ-UHFFFAOYSA-N
MW489.46 g/mol
LogP7.41
Rot. Bonds4

About [2-(3-fluorophenyl)-5-propylpyrrolidin-1-yl] thiohypoiodite;4-methylbenzenethiol

[2-(3-fluorophenyl)-5-propylpyrrolidin-1-yl] thiohypoiodite;4-methylbenzenethiol (PubChem CID 143934296) has the molecular formula C20H25FINS2 and a molecular weight of 489.46 g/mol. Its IUPAC name is [2-(3-fluorophenyl)-5-propylpyrrolidin-1-yl] thiohypoiodite;4-methylbenzenethiol.

Molecular Properties

Compound Name[2-(3-fluorophenyl)-5-propylpyrrolidin-1-yl] thiohypoiodite;4-methylbenzenethiol
PubChem CID143934296
Molecular FormulaC20H25FINS2
Molecular Weight489.46 g/mol
Exact Mass489.05
IUPAC Name[2-(3-fluorophenyl)-5-propylpyrrolidin-1-yl] thiohypoiodite;4-methylbenzenethiol
SMILESCCCC1CCC(c2cccc(F)c2)N1SI.Cc1ccc(S)cc1
InChIInChI=1S/C13H17FINS.C7H8S/c1-2-4-12-7-8-13(16(12)17-15)10-5-3-6-11(14)9-10;1-6-2-4-7(8)5-3-6/h3,5-6,9,12-13H,2,4,7-8H2,1H3;2-5,8H,1H3
InChIKeyQTNUARDLVXHQPQ-UHFFFAOYSA-N
XLogP7.41
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.46
LogP ≤ 57.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-butyl-5-(3-fluorophenyl)pyrrolidine;ethane;methane;4-methylbenzenethiol
CID 143934339
(3R,4R)-3-(3-fluorophenyl)-4-propylpyrrolidine
CID 125452265
2-(3-fluorophenyl)-5-propyl-1,3-dioxane
CID 54244668
[2-(3-fluorophenyl)piperazin-1-yl]-(4-methylphenyl)methanone
CID 120737442
1-[4-[3-(4-butylcyclohexyl)propyl]cyclohexyl]-3-fluorobenzene
CID 139725252
(2S,5R,8S)-2-(difluoromethyl)-2-ethyl-5-(3-fluorophenyl)-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one
CID 134600495
(2R,5R,8R)-2-(difluoromethyl)-2-ethyl-5-(3-fluorophenyl)-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one
CID 139545562
[2-(3-fluorophenyl)piperazin-1-yl]-(4-methylphenyl)methanone;hydrochloride
CID 120737441
1,4-dimethylcyclohexane;1-fluoro-3-methylbenzene
CID 143126796
1-(2-ethoxyethyl)-2-(3-fluorophenyl)piperidine
CID 56889121
(2S,5S)-2-ethyl-5-(3-fluorophenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid
CID 138487467
1-(cyclopropylmethyl)-2-(3-fluorophenyl)piperazine;hydrochloride
CID 120768681

Frequently Asked Questions

What is the IUPAC name of [2-(3-fluorophenyl)-5-propylpyrrolidin-1-yl] thiohypoiodite;4-methylbenzenethiol?
The IUPAC name of [2-(3-fluorophenyl)-5-propylpyrrolidin-1-yl] thiohypoiodite;4-methylbenzenethiol (CID 143934296) is [2-(3-fluorophenyl)-5-propylpyrrolidin-1-yl] thiohypoiodite;4-methylbenzenethiol.
What is the SMILES notation for [2-(3-fluorophenyl)-5-propylpyrrolidin-1-yl] thiohypoiodite;4-methylbenzenethiol?
The canonical SMILES for [2-(3-fluorophenyl)-5-propylpyrrolidin-1-yl] thiohypoiodite;4-methylbenzenethiol is CCCC1CCC(c2cccc(F)c2)N1SI.Cc1ccc(S)cc1.
What is the InChIKey of [2-(3-fluorophenyl)-5-propylpyrrolidin-1-yl] thiohypoiodite;4-methylbenzenethiol?
The InChIKey is QTNUARDLVXHQPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FINS.C7H8S/c1-2-4-12-7-8-13(16(12)17-15)10-5-3-6-11(14)9-10;1-6-2-4-7(8)5-3-6/h3,5-6,9,12-13H,2,4,7-8H2,1H3;2-5,8H,1H3.
What are the key properties of [2-(3-fluorophenyl)-5-propylpyrrolidin-1-yl] thiohypoiodite;4-methylbenzenethiol?
[2-(3-fluorophenyl)-5-propylpyrrolidin-1-yl] thiohypoiodite;4-methylbenzenethiol has a molecular weight of 489.46 g/mol, XLogP of 7.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-fluorophenyl)-5-propylpyrrolidin-1-yl] thiohypoiodite;4-methylbenzenethiol is sourced from PubChem (CID 143934296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).