(2S)-2-(methylamino)propanethioic S-acid

C4H9NOS — CID 87665391

IUPAC(2S)-2-(methylamino)propanethioic S-acid
SMILESCN[C@@H](C)C(=O)S
InChIInChI=1S/C4H9NOS/c1-3(5-2)4(6)7/h3,5H,1-2H3,(H,6,7)/t3-/m0/s1
InChIKeyIWZUMAVWVOFJJO-VKHMYHEASA-N
MW119.19 g/mol
LogP0.05
Rot. Bonds2

About (2S)-2-(methylamino)propanethioic S-acid

(2S)-2-(methylamino)propanethioic S-acid (PubChem CID 87665391) has the molecular formula C4H9NOS and a molecular weight of 119.19 g/mol. Its IUPAC name is (2S)-2-(methylamino)propanethioic S-acid.

Molecular Properties

Compound Name(2S)-2-(methylamino)propanethioic S-acid
PubChem CID87665391
Molecular FormulaC4H9NOS
Molecular Weight119.19 g/mol
Exact Mass119.04
IUPAC Name(2S)-2-(methylamino)propanethioic S-acid
SMILESCN[C@@H](C)C(=O)S
InChIInChI=1S/C4H9NOS/c1-3(5-2)4(6)7/h3,5H,1-2H3,(H,6,7)/t3-/m0/s1
InChIKeyIWZUMAVWVOFJJO-VKHMYHEASA-N
XLogP0.05
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500119.19
LogP ≤ 50.05
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'}

Analyze (2S)-2-(methylamino)propanethioic 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)-2-(methylamino)propanethioic S-acid?
The IUPAC name of (2S)-2-(methylamino)propanethioic S-acid (CID 87665391) is (2S)-2-(methylamino)propanethioic S-acid.
What is the SMILES notation for (2S)-2-(methylamino)propanethioic S-acid?
The canonical SMILES for (2S)-2-(methylamino)propanethioic S-acid is CN[C@@H](C)C(=O)S.
What is the InChIKey of (2S)-2-(methylamino)propanethioic S-acid?
The InChIKey is IWZUMAVWVOFJJO-VKHMYHEASA-N. The full InChI is InChI=1S/C4H9NOS/c1-3(5-2)4(6)7/h3,5H,1-2H3,(H,6,7)/t3-/m0/s1.
What are the key properties of (2S)-2-(methylamino)propanethioic S-acid?
(2S)-2-(methylamino)propanethioic S-acid has a molecular weight of 119.19 g/mol, XLogP of 0.05, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(methylamino)propanethioic S-acid is sourced from PubChem (CID 87665391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).