6-[(1,1-dioxothiolan-3-yl)amino]hexanoic acid

C10H19NO4S — CID 3098777

IUPAC6-[(1,1-dioxothiolan-3-yl)amino]hexanoic acid
SMILESO=C(O)CCCCCNC1CCS(=O)(=O)C1
InChIInChI=1S/C10H19NO4S/c12-10(13)4-2-1-3-6-11-9-5-7-16(14,15)8-9/h9,11H,1-8H2,(H,12,13)
InChIKeyCVVAWTGCHUBFBE-UHFFFAOYSA-N
MW249.33 g/mol
LogP0.41
Rot. Bonds7

About 6-[(1,1-dioxothiolan-3-yl)amino]hexanoic acid

6-[(1,1-dioxothiolan-3-yl)amino]hexanoic acid (PubChem CID 3098777) has the molecular formula C10H19NO4S and a molecular weight of 249.33 g/mol. Its IUPAC name is 6-[(1,1-dioxothiolan-3-yl)amino]hexanoic acid.

Molecular Properties

Compound Name6-[(1,1-dioxothiolan-3-yl)amino]hexanoic acid
PubChem CID3098777
Molecular FormulaC10H19NO4S
Molecular Weight249.33 g/mol
Exact Mass249.10
IUPAC Name6-[(1,1-dioxothiolan-3-yl)amino]hexanoic acid
SMILESO=C(O)CCCCCNC1CCS(=O)(=O)C1
InChIInChI=1S/C10H19NO4S/c12-10(13)4-2-1-3-6-11-9-5-7-16(14,15)8-9/h9,11H,1-8H2,(H,12,13)
InChIKeyCVVAWTGCHUBFBE-UHFFFAOYSA-N
XLogP0.41
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.33
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-[(1,1-dioxothiolan-3-yl)amino]hexanoic 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 6-[(1,1-dioxothiolan-3-yl)amino]hexanoic acid?
The IUPAC name of 6-[(1,1-dioxothiolan-3-yl)amino]hexanoic acid (CID 3098777) is 6-[(1,1-dioxothiolan-3-yl)amino]hexanoic acid.
What is the SMILES notation for 6-[(1,1-dioxothiolan-3-yl)amino]hexanoic acid?
The canonical SMILES for 6-[(1,1-dioxothiolan-3-yl)amino]hexanoic acid is O=C(O)CCCCCNC1CCS(=O)(=O)C1.
What is the InChIKey of 6-[(1,1-dioxothiolan-3-yl)amino]hexanoic acid?
The InChIKey is CVVAWTGCHUBFBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO4S/c12-10(13)4-2-1-3-6-11-9-5-7-16(14,15)8-9/h9,11H,1-8H2,(H,12,13).
What are the key properties of 6-[(1,1-dioxothiolan-3-yl)amino]hexanoic acid?
6-[(1,1-dioxothiolan-3-yl)amino]hexanoic acid has a molecular weight of 249.33 g/mol, XLogP of 0.41, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1,1-dioxothiolan-3-yl)amino]hexanoic acid is sourced from PubChem (CID 3098777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).