(2S)-N-methylsulfonylpyrrolidine-2-carbothioamide

C6H12N2O2S2 — CID 90049849

IUPAC(2S)-N-methylsulfonylpyrrolidine-2-carbothioamide
SMILESCS(=O)(=O)NC(=S)[C@@H]1CCCN1
InChIInChI=1S/C6H12N2O2S2/c1-12(9,10)8-6(11)5-3-2-4-7-5/h5,7H,2-4H2,1H3,(H,8,11)/t5-/m0/s1
InChIKeyIUJXTRAXIXGJTN-YFKPBYRVSA-N
MW208.31 g/mol
LogP-0.38
Rot. Bonds2

About (2S)-N-methylsulfonylpyrrolidine-2-carbothioamide

(2S)-N-methylsulfonylpyrrolidine-2-carbothioamide (PubChem CID 90049849) has the molecular formula C6H12N2O2S2 and a molecular weight of 208.31 g/mol. Its IUPAC name is (2S)-N-methylsulfonylpyrrolidine-2-carbothioamide.

Molecular Properties

Compound Name(2S)-N-methylsulfonylpyrrolidine-2-carbothioamide
PubChem CID90049849
Molecular FormulaC6H12N2O2S2
Molecular Weight208.31 g/mol
Exact Mass208.03
IUPAC Name(2S)-N-methylsulfonylpyrrolidine-2-carbothioamide
SMILESCS(=O)(=O)NC(=S)[C@@H]1CCCN1
InChIInChI=1S/C6H12N2O2S2/c1-12(9,10)8-6(11)5-3-2-4-7-5/h5,7H,2-4H2,1H3,(H,8,11)/t5-/m0/s1
InChIKeyIUJXTRAXIXGJTN-YFKPBYRVSA-N
XLogP-0.38
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.31
LogP ≤ 5-0.38
H-Bond Donors ≤ 52
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)-N-methylsulfonylpyrrolidine-2-carbothioamide?
The IUPAC name of (2S)-N-methylsulfonylpyrrolidine-2-carbothioamide (CID 90049849) is (2S)-N-methylsulfonylpyrrolidine-2-carbothioamide.
What is the SMILES notation for (2S)-N-methylsulfonylpyrrolidine-2-carbothioamide?
The canonical SMILES for (2S)-N-methylsulfonylpyrrolidine-2-carbothioamide is CS(=O)(=O)NC(=S)[C@@H]1CCCN1.
What is the InChIKey of (2S)-N-methylsulfonylpyrrolidine-2-carbothioamide?
The InChIKey is IUJXTRAXIXGJTN-YFKPBYRVSA-N. The full InChI is InChI=1S/C6H12N2O2S2/c1-12(9,10)8-6(11)5-3-2-4-7-5/h5,7H,2-4H2,1H3,(H,8,11)/t5-/m0/s1.
What are the key properties of (2S)-N-methylsulfonylpyrrolidine-2-carbothioamide?
(2S)-N-methylsulfonylpyrrolidine-2-carbothioamide has a molecular weight of 208.31 g/mol, XLogP of -0.38, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-methylsulfonylpyrrolidine-2-carbothioamide is sourced from PubChem (CID 90049849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).