(2S,5S)-2,5-dimethylpyrrolidine-1-carbothioic S-acid

C7H13NOS — CID 88721529

IUPAC(2S,5S)-2,5-dimethylpyrrolidine-1-carbothioic S-acid
SMILESC[C@H]1CC[C@H](C)N1C(=O)S
InChIInChI=1S/C7H13NOS/c1-5-3-4-6(2)8(5)7(9)10/h5-6H,3-4H2,1-2H3,(H,9,10)/t5-,6-/m0/s1
InChIKeyLHXSHVOXVDIWDP-WDSKDSINSA-N
MW159.25 g/mol
LogP1.91
Rot. Bonds

About (2S,5S)-2,5-dimethylpyrrolidine-1-carbothioic S-acid

(2S,5S)-2,5-dimethylpyrrolidine-1-carbothioic S-acid (PubChem CID 88721529) has the molecular formula C7H13NOS and a molecular weight of 159.25 g/mol. Its IUPAC name is (2S,5S)-2,5-dimethylpyrrolidine-1-carbothioic S-acid.

Molecular Properties

Compound Name(2S,5S)-2,5-dimethylpyrrolidine-1-carbothioic S-acid
PubChem CID88721529
Molecular FormulaC7H13NOS
Molecular Weight159.25 g/mol
Exact Mass159.07
IUPAC Name(2S,5S)-2,5-dimethylpyrrolidine-1-carbothioic S-acid
SMILESC[C@H]1CC[C@H](C)N1C(=O)S
InChIInChI=1S/C7H13NOS/c1-5-3-4-6(2)8(5)7(9)10/h5-6H,3-4H2,1-2H3,(H,9,10)/t5-,6-/m0/s1
InChIKeyLHXSHVOXVDIWDP-WDSKDSINSA-N
XLogP1.91
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.25
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (2S,5S)-2,5-dimethylpyrrolidine-1-carbothioic S-acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-2,5-dimethylpyrrolidine-1-carbothioic S-acid?
The IUPAC name of (2S,5S)-2,5-dimethylpyrrolidine-1-carbothioic S-acid (CID 88721529) is (2S,5S)-2,5-dimethylpyrrolidine-1-carbothioic S-acid.
What is the SMILES notation for (2S,5S)-2,5-dimethylpyrrolidine-1-carbothioic S-acid?
The canonical SMILES for (2S,5S)-2,5-dimethylpyrrolidine-1-carbothioic S-acid is C[C@H]1CC[C@H](C)N1C(=O)S.
What is the InChIKey of (2S,5S)-2,5-dimethylpyrrolidine-1-carbothioic S-acid?
The InChIKey is LHXSHVOXVDIWDP-WDSKDSINSA-N. The full InChI is InChI=1S/C7H13NOS/c1-5-3-4-6(2)8(5)7(9)10/h5-6H,3-4H2,1-2H3,(H,9,10)/t5-,6-/m0/s1.
What are the key properties of (2S,5S)-2,5-dimethylpyrrolidine-1-carbothioic S-acid?
(2S,5S)-2,5-dimethylpyrrolidine-1-carbothioic S-acid has a molecular weight of 159.25 g/mol, XLogP of 1.91, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-2,5-dimethylpyrrolidine-1-carbothioic S-acid is sourced from PubChem (CID 88721529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).