3-(methylamino)propanethioic S-acid

C4H9NOS — CID 90252515

IUPAC3-(methylamino)propanethioic S-acid
SMILESCNCCC(=O)S
InChIInChI=1S/C4H9NOS/c1-5-3-2-4(6)7/h5H,2-3H2,1H3,(H,6,7)
InChIKeyUNLSBNKSROKDFD-UHFFFAOYSA-N
MW119.19 g/mol
LogP0.05
Rot. Bonds3

About 3-(methylamino)propanethioic S-acid

3-(methylamino)propanethioic S-acid (PubChem CID 90252515) has the molecular formula C4H9NOS and a molecular weight of 119.19 g/mol. Its IUPAC name is 3-(methylamino)propanethioic S-acid.

Molecular Properties

Compound Name3-(methylamino)propanethioic S-acid
PubChem CID90252515
Molecular FormulaC4H9NOS
Molecular Weight119.19 g/mol
Exact Mass119.04
IUPAC Name3-(methylamino)propanethioic S-acid
SMILESCNCCC(=O)S
InChIInChI=1S/C4H9NOS/c1-5-3-2-4(6)7/h5H,2-3H2,1H3,(H,6,7)
InChIKeyUNLSBNKSROKDFD-UHFFFAOYSA-N
XLogP0.05
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-(methylamino)propanethioic S-acid?
The IUPAC name of 3-(methylamino)propanethioic S-acid (CID 90252515) is 3-(methylamino)propanethioic S-acid.
What is the SMILES notation for 3-(methylamino)propanethioic S-acid?
The canonical SMILES for 3-(methylamino)propanethioic S-acid is CNCCC(=O)S.
What is the InChIKey of 3-(methylamino)propanethioic S-acid?
The InChIKey is UNLSBNKSROKDFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9NOS/c1-5-3-2-4(6)7/h5H,2-3H2,1H3,(H,6,7).
What are the key properties of 3-(methylamino)propanethioic S-acid?
3-(methylamino)propanethioic S-acid has a molecular weight of 119.19 g/mol, XLogP of 0.05, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylamino)propanethioic S-acid is sourced from PubChem (CID 90252515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).