3-(propan-2-ylamino)propanethioic S-acid

C6H13NOS — CID 129151851

IUPAC3-(propan-2-ylamino)propanethioic S-acid
SMILESCC(C)NCCC(=O)S
InChIInChI=1S/C6H13NOS/c1-5(2)7-4-3-6(8)9/h5,7H,3-4H2,1-2H3,(H,8,9)
InChIKeyXVKLWXQXGHPRSL-UHFFFAOYSA-N
MW147.24 g/mol
LogP0.83
Rot. Bonds4

About 3-(propan-2-ylamino)propanethioic S-acid

3-(propan-2-ylamino)propanethioic S-acid (PubChem CID 129151851) has the molecular formula C6H13NOS and a molecular weight of 147.24 g/mol. Its IUPAC name is 3-(propan-2-ylamino)propanethioic S-acid.

Molecular Properties

Compound Name3-(propan-2-ylamino)propanethioic S-acid
PubChem CID129151851
Molecular FormulaC6H13NOS
Molecular Weight147.24 g/mol
Exact Mass147.07
IUPAC Name3-(propan-2-ylamino)propanethioic S-acid
SMILESCC(C)NCCC(=O)S
InChIInChI=1S/C6H13NOS/c1-5(2)7-4-3-6(8)9/h5,7H,3-4H2,1-2H3,(H,8,9)
InChIKeyXVKLWXQXGHPRSL-UHFFFAOYSA-N
XLogP0.83
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.24
LogP ≤ 50.83
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-(propan-2-ylamino)propanethioic S-acid?
The IUPAC name of 3-(propan-2-ylamino)propanethioic S-acid (CID 129151851) is 3-(propan-2-ylamino)propanethioic S-acid.
What is the SMILES notation for 3-(propan-2-ylamino)propanethioic S-acid?
The canonical SMILES for 3-(propan-2-ylamino)propanethioic S-acid is CC(C)NCCC(=O)S.
What is the InChIKey of 3-(propan-2-ylamino)propanethioic S-acid?
The InChIKey is XVKLWXQXGHPRSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NOS/c1-5(2)7-4-3-6(8)9/h5,7H,3-4H2,1-2H3,(H,8,9).
What are the key properties of 3-(propan-2-ylamino)propanethioic S-acid?
3-(propan-2-ylamino)propanethioic S-acid has a molecular weight of 147.24 g/mol, XLogP of 0.83, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(propan-2-ylamino)propanethioic S-acid is sourced from PubChem (CID 129151851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).