2-(propylamino)ethanethioic S-acid

C5H11NOS — CID 139619908

IUPAC2-(propylamino)ethanethioic S-acid
SMILESCCCNCC(=O)S
InChIInChI=1S/C5H11NOS/c1-2-3-6-4-5(7)8/h6H,2-4H2,1H3,(H,7,8)
InChIKeyZZRXMYOTXZSNAT-UHFFFAOYSA-N
MW133.22 g/mol
LogP0.44
Rot. Bonds4

About 2-(propylamino)ethanethioic S-acid

2-(propylamino)ethanethioic S-acid (PubChem CID 139619908) has the molecular formula C5H11NOS and a molecular weight of 133.22 g/mol. Its IUPAC name is 2-(propylamino)ethanethioic S-acid.

Molecular Properties

Compound Name2-(propylamino)ethanethioic S-acid
PubChem CID139619908
Molecular FormulaC5H11NOS
Molecular Weight133.22 g/mol
Exact Mass133.06
IUPAC Name2-(propylamino)ethanethioic S-acid
SMILESCCCNCC(=O)S
InChIInChI=1S/C5H11NOS/c1-2-3-6-4-5(7)8/h6H,2-4H2,1H3,(H,7,8)
InChIKeyZZRXMYOTXZSNAT-UHFFFAOYSA-N
XLogP0.44
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.22
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(propylamino)ethanethioic S-acid?
The IUPAC name of 2-(propylamino)ethanethioic S-acid (CID 139619908) is 2-(propylamino)ethanethioic S-acid.
What is the SMILES notation for 2-(propylamino)ethanethioic S-acid?
The canonical SMILES for 2-(propylamino)ethanethioic S-acid is CCCNCC(=O)S.
What is the InChIKey of 2-(propylamino)ethanethioic S-acid?
The InChIKey is ZZRXMYOTXZSNAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NOS/c1-2-3-6-4-5(7)8/h6H,2-4H2,1H3,(H,7,8).
What are the key properties of 2-(propylamino)ethanethioic S-acid?
2-(propylamino)ethanethioic S-acid has a molecular weight of 133.22 g/mol, XLogP of 0.44, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(propylamino)ethanethioic S-acid is sourced from PubChem (CID 139619908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).