4-(thiolan-3-ylamino)butanoic acid

C8H15NO2S — CID 60782851

IUPAC4-(thiolan-3-ylamino)butanoic acid
SMILESO=C(O)CCCNC1CCSC1
InChIInChI=1S/C8H15NO2S/c10-8(11)2-1-4-9-7-3-5-12-6-7/h7,9H,1-6H2,(H,10,11)
InChIKeyBPCBPXVDTHEBQD-UHFFFAOYSA-N
MW189.28 g/mol
LogP0.95
Rot. Bonds5

About 4-(thiolan-3-ylamino)butanoic acid

4-(thiolan-3-ylamino)butanoic acid (PubChem CID 60782851) has the molecular formula C8H15NO2S and a molecular weight of 189.28 g/mol. Its IUPAC name is 4-(thiolan-3-ylamino)butanoic acid.

Molecular Properties

Compound Name4-(thiolan-3-ylamino)butanoic acid
PubChem CID60782851
Molecular FormulaC8H15NO2S
Molecular Weight189.28 g/mol
Exact Mass189.08
IUPAC Name4-(thiolan-3-ylamino)butanoic acid
SMILESO=C(O)CCCNC1CCSC1
InChIInChI=1S/C8H15NO2S/c10-8(11)2-1-4-9-7-3-5-12-6-7/h7,9H,1-6H2,(H,10,11)
InChIKeyBPCBPXVDTHEBQD-UHFFFAOYSA-N
XLogP0.95
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.28
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(thiolan-3-ylamino)butanoic 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 4-(thiolan-3-ylamino)butanoic acid?
The IUPAC name of 4-(thiolan-3-ylamino)butanoic acid (CID 60782851) is 4-(thiolan-3-ylamino)butanoic acid.
What is the SMILES notation for 4-(thiolan-3-ylamino)butanoic acid?
The canonical SMILES for 4-(thiolan-3-ylamino)butanoic acid is O=C(O)CCCNC1CCSC1.
What is the InChIKey of 4-(thiolan-3-ylamino)butanoic acid?
The InChIKey is BPCBPXVDTHEBQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO2S/c10-8(11)2-1-4-9-7-3-5-12-6-7/h7,9H,1-6H2,(H,10,11).
What are the key properties of 4-(thiolan-3-ylamino)butanoic acid?
4-(thiolan-3-ylamino)butanoic acid has a molecular weight of 189.28 g/mol, XLogP of 0.95, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(thiolan-3-ylamino)butanoic acid is sourced from PubChem (CID 60782851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).