[3-(4-fluorobenzenecarbothioyl)sulfanyl-2-methylpropanoyl] (2S)-pyrrolidine-2-carboxylate

C16H18FNO3S2 — CID 88753551

IUPAC[3-(4-fluorobenzenecarbothioyl)sulfanyl-2-methylpropanoyl] (2S)-pyrrolidine-2-carboxylate
SMILESCC(CSC(=S)c1ccc(F)cc1)C(=O)OC(=O)[C@@H]1CCCN1
InChIInChI=1S/C16H18FNO3S2/c1-10(14(19)21-15(20)13-3-2-8-18-13)9-23-16(22)11-4-6-12(17)7-5-11/h4-7,10,13,18H,2-3,8-9H2,1H3/t10?,13-/m0/s1
InChIKeyGBKLTGMBZZMIMD-HQVZTVAUSA-N
MW355.46 g/mol
LogP2.69
Rot. Bonds5

About [3-(4-fluorobenzenecarbothioyl)sulfanyl-2-methylpropanoyl] (2S)-pyrrolidine-2-carboxylate

[3-(4-fluorobenzenecarbothioyl)sulfanyl-2-methylpropanoyl] (2S)-pyrrolidine-2-carboxylate (PubChem CID 88753551) has the molecular formula C16H18FNO3S2 and a molecular weight of 355.46 g/mol. Its IUPAC name is [3-(4-fluorobenzenecarbothioyl)sulfanyl-2-methylpropanoyl] (2S)-pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[3-(4-fluorobenzenecarbothioyl)sulfanyl-2-methylpropanoyl] (2S)-pyrrolidine-2-carboxylate
PubChem CID88753551
Molecular FormulaC16H18FNO3S2
Molecular Weight355.46 g/mol
Exact Mass355.07
IUPAC Name[3-(4-fluorobenzenecarbothioyl)sulfanyl-2-methylpropanoyl] (2S)-pyrrolidine-2-carboxylate
SMILESCC(CSC(=S)c1ccc(F)cc1)C(=O)OC(=O)[C@@H]1CCCN1
InChIInChI=1S/C16H18FNO3S2/c1-10(14(19)21-15(20)13-3-2-8-18-13)9-23-16(22)11-4-6-12(17)7-5-11/h4-7,10,13,18H,2-3,8-9H2,1H3/t10?,13-/m0/s1
InChIKeyGBKLTGMBZZMIMD-HQVZTVAUSA-N
XLogP2.69
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(4-fluorobenzenecarbothioyl)sulfanyl-2-methylpropanoyl] (2S)-pyrrolidine-2-carboxylate?
The IUPAC name of [3-(4-fluorobenzenecarbothioyl)sulfanyl-2-methylpropanoyl] (2S)-pyrrolidine-2-carboxylate (CID 88753551) is [3-(4-fluorobenzenecarbothioyl)sulfanyl-2-methylpropanoyl] (2S)-pyrrolidine-2-carboxylate.
What is the SMILES notation for [3-(4-fluorobenzenecarbothioyl)sulfanyl-2-methylpropanoyl] (2S)-pyrrolidine-2-carboxylate?
The canonical SMILES for [3-(4-fluorobenzenecarbothioyl)sulfanyl-2-methylpropanoyl] (2S)-pyrrolidine-2-carboxylate is CC(CSC(=S)c1ccc(F)cc1)C(=O)OC(=O)[C@@H]1CCCN1.
What is the InChIKey of [3-(4-fluorobenzenecarbothioyl)sulfanyl-2-methylpropanoyl] (2S)-pyrrolidine-2-carboxylate?
The InChIKey is GBKLTGMBZZMIMD-HQVZTVAUSA-N. The full InChI is InChI=1S/C16H18FNO3S2/c1-10(14(19)21-15(20)13-3-2-8-18-13)9-23-16(22)11-4-6-12(17)7-5-11/h4-7,10,13,18H,2-3,8-9H2,1H3/t10?,13-/m0/s1.
What are the key properties of [3-(4-fluorobenzenecarbothioyl)sulfanyl-2-methylpropanoyl] (2S)-pyrrolidine-2-carboxylate?
[3-(4-fluorobenzenecarbothioyl)sulfanyl-2-methylpropanoyl] (2S)-pyrrolidine-2-carboxylate has a molecular weight of 355.46 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-fluorobenzenecarbothioyl)sulfanyl-2-methylpropanoyl] (2S)-pyrrolidine-2-carboxylate is sourced from PubChem (CID 88753551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).