3-[5-(dithiolan-3-yl)pentanoylamino]propane-1-sulfonic acid

C11H21NO4S3 — CID 91864609

IUPAC3-[5-(dithiolan-3-yl)pentanoylamino]propane-1-sulfonic acid
SMILESO=C(CCCCC1CCSS1)NCCCS(=O)(=O)O
InChIInChI=1S/C11H21NO4S3/c13-11(12-7-3-9-19(14,15)16)5-2-1-4-10-6-8-17-18-10/h10H,1-9H2,(H,12,13)(H,14,15,16)
InChIKeySZYIEKXYLQGLFW-UHFFFAOYSA-N
MW327.49 g/mol
LogP2.09
Rot. Bonds9

About 3-[5-(dithiolan-3-yl)pentanoylamino]propane-1-sulfonic acid

3-[5-(dithiolan-3-yl)pentanoylamino]propane-1-sulfonic acid (PubChem CID 91864609) has the molecular formula C11H21NO4S3 and a molecular weight of 327.49 g/mol. Its IUPAC name is 3-[5-(dithiolan-3-yl)pentanoylamino]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[5-(dithiolan-3-yl)pentanoylamino]propane-1-sulfonic acid
PubChem CID91864609
Molecular FormulaC11H21NO4S3
Molecular Weight327.49 g/mol
Exact Mass327.06
IUPAC Name3-[5-(dithiolan-3-yl)pentanoylamino]propane-1-sulfonic acid
SMILESO=C(CCCCC1CCSS1)NCCCS(=O)(=O)O
InChIInChI=1S/C11H21NO4S3/c13-11(12-7-3-9-19(14,15)16)5-2-1-4-10-6-8-17-18-10/h10H,1-9H2,(H,12,13)(H,14,15,16)
InChIKeySZYIEKXYLQGLFW-UHFFFAOYSA-N
XLogP2.09
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.49
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

5-[(3S)-dithiolan-3-yl]-N-(3-hydroxypropyl)pentanamide
CID 96544742
5-(dithiolan-3-yl)-N-[2-[(2-hydroxyacetyl)amino]ethyl]pentanamide
CID 87772162
3-[[5-[3-[5-(dithiolan-3-yl)pentanoylamino]propylamino]-2-ethyl-2,4,4-trimethyl-5-oxopentanoyl]amino]propyl-dimethyl-(3-sulfopropyl)azanium
CID 118198979
2-[5-(dithiolan-3-yl)pentylamino]ethanesulfonic acid
CID 18628346
9-(dithiolan-3-yl)-N-[3-(2-methylprop-2-enoylamino)propyl]nonanamide
CID 118143890
2-[2-[5-(dithiolan-3-yl)pentanoylamino]ethoxy]ethylcarbamic acid
CID 154463574
N-[2-(2-aminoethoxy)ethyl]-5-(dithiolan-3-yl)pentanamide
CID 118421599
5-[(3R)-dithiolan-3-yl]-N-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide
CID 99737286
5-(dithiolan-3-yl)-N-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]pentanamide
CID 91757887
5-(dithiolan-3-yl)-N-iodopentanamide
CID 90260241
5-[(3S)-dithiolan-3-yl]-N-(oxan-4-ylmethyl)pentanamide
CID 96544591
3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-(dithiolan-3-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 77078205

Frequently Asked Questions

What is the IUPAC name of 3-[5-(dithiolan-3-yl)pentanoylamino]propane-1-sulfonic acid?
The IUPAC name of 3-[5-(dithiolan-3-yl)pentanoylamino]propane-1-sulfonic acid (CID 91864609) is 3-[5-(dithiolan-3-yl)pentanoylamino]propane-1-sulfonic acid.
What is the SMILES notation for 3-[5-(dithiolan-3-yl)pentanoylamino]propane-1-sulfonic acid?
The canonical SMILES for 3-[5-(dithiolan-3-yl)pentanoylamino]propane-1-sulfonic acid is O=C(CCCCC1CCSS1)NCCCS(=O)(=O)O.
What is the InChIKey of 3-[5-(dithiolan-3-yl)pentanoylamino]propane-1-sulfonic acid?
The InChIKey is SZYIEKXYLQGLFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO4S3/c13-11(12-7-3-9-19(14,15)16)5-2-1-4-10-6-8-17-18-10/h10H,1-9H2,(H,12,13)(H,14,15,16).
What are the key properties of 3-[5-(dithiolan-3-yl)pentanoylamino]propane-1-sulfonic acid?
3-[5-(dithiolan-3-yl)pentanoylamino]propane-1-sulfonic acid has a molecular weight of 327.49 g/mol, XLogP of 2.09, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(dithiolan-3-yl)pentanoylamino]propane-1-sulfonic acid is sourced from PubChem (CID 91864609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).