2-methyl-4-sulfanylpyrrolidine-1-carbothioic S-acid

C6H11NOS2 — CID 155056964

IUPAC2-methyl-4-sulfanylpyrrolidine-1-carbothioic S-acid
SMILESCC1CC(S)CN1C(=O)S
InChIInChI=1S/C6H11NOS2/c1-4-2-5(9)3-7(4)6(8)10/h4-5,9H,2-3H2,1H3,(H,8,10)
InChIKeyJGVAZRXZTNCEMT-UHFFFAOYSA-N
MW177.29 g/mol
LogP1.43
Rot. Bonds

About 2-methyl-4-sulfanylpyrrolidine-1-carbothioic S-acid

2-methyl-4-sulfanylpyrrolidine-1-carbothioic S-acid (PubChem CID 155056964) has the molecular formula C6H11NOS2 and a molecular weight of 177.29 g/mol. Its IUPAC name is 2-methyl-4-sulfanylpyrrolidine-1-carbothioic S-acid.

Molecular Properties

Compound Name2-methyl-4-sulfanylpyrrolidine-1-carbothioic S-acid
PubChem CID155056964
Molecular FormulaC6H11NOS2
Molecular Weight177.29 g/mol
Exact Mass177.03
IUPAC Name2-methyl-4-sulfanylpyrrolidine-1-carbothioic S-acid
SMILESCC1CC(S)CN1C(=O)S
InChIInChI=1S/C6H11NOS2/c1-4-2-5(9)3-7(4)6(8)10/h4-5,9H,2-3H2,1H3,(H,8,10)
InChIKeyJGVAZRXZTNCEMT-UHFFFAOYSA-N
XLogP1.43
TPSA20.31 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.29
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-sulfanylpyrrolidine-1-carbothioic S-acid?
The IUPAC name of 2-methyl-4-sulfanylpyrrolidine-1-carbothioic S-acid (CID 155056964) is 2-methyl-4-sulfanylpyrrolidine-1-carbothioic S-acid.
What is the SMILES notation for 2-methyl-4-sulfanylpyrrolidine-1-carbothioic S-acid?
The canonical SMILES for 2-methyl-4-sulfanylpyrrolidine-1-carbothioic S-acid is CC1CC(S)CN1C(=O)S.
What is the InChIKey of 2-methyl-4-sulfanylpyrrolidine-1-carbothioic S-acid?
The InChIKey is JGVAZRXZTNCEMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NOS2/c1-4-2-5(9)3-7(4)6(8)10/h4-5,9H,2-3H2,1H3,(H,8,10).
What are the key properties of 2-methyl-4-sulfanylpyrrolidine-1-carbothioic S-acid?
2-methyl-4-sulfanylpyrrolidine-1-carbothioic S-acid has a molecular weight of 177.29 g/mol, XLogP of 1.43, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-sulfanylpyrrolidine-1-carbothioic S-acid is sourced from PubChem (CID 155056964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).