(3S)-1-(2-fluoro-4-methylsulfonylphenyl)pyrrolidine-3-carbothioamide

C12H15FN2O2S2 — CID 87457593

IUPAC(3S)-1-(2-fluoro-4-methylsulfonylphenyl)pyrrolidine-3-carbothioamide
SMILESCS(=O)(=O)c1ccc(N2CC[C@H](C(N)=S)C2)c(F)c1
InChIInChI=1S/C12H15FN2O2S2/c1-19(16,17)9-2-3-11(10(13)6-9)15-5-4-8(7-15)12(14)18/h2-3,6,8H,4-5,7H2,1H3,(H2,14,18)/t8-/m0/s1
InChIKeyJFKNEQXTFAVMKL-QMMMGPOBSA-N
MW302.40 g/mol
LogP1.34
Rot. Bonds3

About (3S)-1-(2-fluoro-4-methylsulfonylphenyl)pyrrolidine-3-carbothioamide

(3S)-1-(2-fluoro-4-methylsulfonylphenyl)pyrrolidine-3-carbothioamide (PubChem CID 87457593) has the molecular formula C12H15FN2O2S2 and a molecular weight of 302.40 g/mol. Its IUPAC name is (3S)-1-(2-fluoro-4-methylsulfonylphenyl)pyrrolidine-3-carbothioamide.

Molecular Properties

Compound Name(3S)-1-(2-fluoro-4-methylsulfonylphenyl)pyrrolidine-3-carbothioamide
PubChem CID87457593
Molecular FormulaC12H15FN2O2S2
Molecular Weight302.40 g/mol
Exact Mass302.06
IUPAC Name(3S)-1-(2-fluoro-4-methylsulfonylphenyl)pyrrolidine-3-carbothioamide
SMILESCS(=O)(=O)c1ccc(N2CC[C@H](C(N)=S)C2)c(F)c1
InChIInChI=1S/C12H15FN2O2S2/c1-19(16,17)9-2-3-11(10(13)6-9)15-5-4-8(7-15)12(14)18/h2-3,6,8H,4-5,7H2,1H3,(H2,14,18)/t8-/m0/s1
InChIKeyJFKNEQXTFAVMKL-QMMMGPOBSA-N
XLogP1.34
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 51.34
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 (3S)-1-(2-fluoro-4-methylsulfonylphenyl)pyrrolidine-3-carbothioamide?
The IUPAC name of (3S)-1-(2-fluoro-4-methylsulfonylphenyl)pyrrolidine-3-carbothioamide (CID 87457593) is (3S)-1-(2-fluoro-4-methylsulfonylphenyl)pyrrolidine-3-carbothioamide.
What is the SMILES notation for (3S)-1-(2-fluoro-4-methylsulfonylphenyl)pyrrolidine-3-carbothioamide?
The canonical SMILES for (3S)-1-(2-fluoro-4-methylsulfonylphenyl)pyrrolidine-3-carbothioamide is CS(=O)(=O)c1ccc(N2CC[C@H](C(N)=S)C2)c(F)c1.
What is the InChIKey of (3S)-1-(2-fluoro-4-methylsulfonylphenyl)pyrrolidine-3-carbothioamide?
The InChIKey is JFKNEQXTFAVMKL-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H15FN2O2S2/c1-19(16,17)9-2-3-11(10(13)6-9)15-5-4-8(7-15)12(14)18/h2-3,6,8H,4-5,7H2,1H3,(H2,14,18)/t8-/m0/s1.
What are the key properties of (3S)-1-(2-fluoro-4-methylsulfonylphenyl)pyrrolidine-3-carbothioamide?
(3S)-1-(2-fluoro-4-methylsulfonylphenyl)pyrrolidine-3-carbothioamide has a molecular weight of 302.40 g/mol, XLogP of 1.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(2-fluoro-4-methylsulfonylphenyl)pyrrolidine-3-carbothioamide is sourced from PubChem (CID 87457593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).