(2S)-1-[(2S)-3-(4-fluorobenzenecarbothioyl)sulfanyl-2-methylpropanoyl]pyrrolidine-2-carboxylic acid

C16H18FNO3S2 — CID 12945211

IUPAC(2S)-1-[(2S)-3-(4-fluorobenzenecarbothioyl)sulfanyl-2-methylpropanoyl]pyrrolidine-2-carboxylic acid
SMILESC[C@H](CSC(=S)c1ccc(F)cc1)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C16H18FNO3S2/c1-10(14(19)18-8-2-3-13(18)15(20)21)9-23-16(22)11-4-6-12(17)7-5-11/h4-7,10,13H,2-3,8-9H2,1H3,(H,20,21)/t10-,13+/m1/s1
InChIKeyWXKHQPUYNLLRTB-MFKMUULPSA-N
MW355.46 g/mol
LogP2.95
Rot. Bonds5

About (2S)-1-[(2S)-3-(4-fluorobenzenecarbothioyl)sulfanyl-2-methylpropanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2S)-3-(4-fluorobenzenecarbothioyl)sulfanyl-2-methylpropanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 12945211) has the molecular formula C16H18FNO3S2 and a molecular weight of 355.46 g/mol. Its IUPAC name is (2S)-1-[(2S)-3-(4-fluorobenzenecarbothioyl)sulfanyl-2-methylpropanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2S)-3-(4-fluorobenzenecarbothioyl)sulfanyl-2-methylpropanoyl]pyrrolidine-2-carboxylic acid
PubChem CID12945211
Molecular FormulaC16H18FNO3S2
Molecular Weight355.46 g/mol
Exact Mass355.07
IUPAC Name(2S)-1-[(2S)-3-(4-fluorobenzenecarbothioyl)sulfanyl-2-methylpropanoyl]pyrrolidine-2-carboxylic acid
SMILESC[C@H](CSC(=S)c1ccc(F)cc1)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C16H18FNO3S2/c1-10(14(19)18-8-2-3-13(18)15(20)21)9-23-16(22)11-4-6-12(17)7-5-11/h4-7,10,13H,2-3,8-9H2,1H3,(H,20,21)/t10-,13+/m1/s1
InChIKeyWXKHQPUYNLLRTB-MFKMUULPSA-N
XLogP2.95
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-3-(4-fluorobenzenecarbothioyl)sulfanyl-2-methylpropanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2S)-3-(4-fluorobenzenecarbothioyl)sulfanyl-2-methylpropanoyl]pyrrolidine-2-carboxylic acid (CID 12945211) is (2S)-1-[(2S)-3-(4-fluorobenzenecarbothioyl)sulfanyl-2-methylpropanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2S)-3-(4-fluorobenzenecarbothioyl)sulfanyl-2-methylpropanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2S)-3-(4-fluorobenzenecarbothioyl)sulfanyl-2-methylpropanoyl]pyrrolidine-2-carboxylic acid is C[C@H](CSC(=S)c1ccc(F)cc1)C(=O)N1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[(2S)-3-(4-fluorobenzenecarbothioyl)sulfanyl-2-methylpropanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is WXKHQPUYNLLRTB-MFKMUULPSA-N. The full InChI is InChI=1S/C16H18FNO3S2/c1-10(14(19)18-8-2-3-13(18)15(20)21)9-23-16(22)11-4-6-12(17)7-5-11/h4-7,10,13H,2-3,8-9H2,1H3,(H,20,21)/t10-,13+/m1/s1.
What are the key properties of (2S)-1-[(2S)-3-(4-fluorobenzenecarbothioyl)sulfanyl-2-methylpropanoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(2S)-3-(4-fluorobenzenecarbothioyl)sulfanyl-2-methylpropanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 355.46 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-3-(4-fluorobenzenecarbothioyl)sulfanyl-2-methylpropanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 12945211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).