2-[5-(dithiolan-3-yl)pentylamino]ethanesulfonic acid

C10H21NO3S3 — CID 18628346

IUPAC2-[5-(dithiolan-3-yl)pentylamino]ethanesulfonic acid
SMILESO=S(=O)(O)CCNCCCCCC1CCSS1
InChIInChI=1S/C10H21NO3S3/c12-17(13,14)9-7-11-6-3-1-2-4-10-5-8-15-16-10/h10-11H,1-9H2,(H,12,13,14)
InChIKeyDCHOVSZHXZNKOY-UHFFFAOYSA-N
MW299.48 g/mol
LogP2.18
Rot. Bonds9

About 2-[5-(dithiolan-3-yl)pentylamino]ethanesulfonic acid

2-[5-(dithiolan-3-yl)pentylamino]ethanesulfonic acid (PubChem CID 18628346) has the molecular formula C10H21NO3S3 and a molecular weight of 299.48 g/mol. Its IUPAC name is 2-[5-(dithiolan-3-yl)pentylamino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[5-(dithiolan-3-yl)pentylamino]ethanesulfonic acid
PubChem CID18628346
Molecular FormulaC10H21NO3S3
Molecular Weight299.48 g/mol
Exact Mass299.07
IUPAC Name2-[5-(dithiolan-3-yl)pentylamino]ethanesulfonic acid
SMILESO=S(=O)(O)CCNCCCCCC1CCSS1
InChIInChI=1S/C10H21NO3S3/c12-17(13,14)9-7-11-6-3-1-2-4-10-5-8-15-16-10/h10-11H,1-9H2,(H,12,13,14)
InChIKeyDCHOVSZHXZNKOY-UHFFFAOYSA-N
XLogP2.18
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.48
LogP ≤ 52.18
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

3-[5-(dithiolan-3-yl)pentanoylamino]propane-1-sulfonic acid
CID 91864609
3-[10-(dithiolan-3-yl)decylamino]propyl prop-2-enoate
CID 118143846
3-[10-(dithiolan-3-yl)decylamino]propyl 2-methylprop-2-enoate
CID 118144026
6-[(3S)-dithiolan-3-yl]hexan-1-ol
CID 170367733
1-[4-(dithiolan-3-yl)butyl]-3-hydroxyurea
CID 18358002
methyl N-[4-(dithiolan-3-yl)butyl]carbamate
CID 18358080
N-[4-(dithiolan-3-yl)butyl]pyrrolidine-1-carboxamide
CID 18358011
5-(dithiolan-3-yl)pentanal
CID 23587421
N-[4-(dithiolan-3-yl)butyl]piperidine-1-carboxamide
CID 18358051
6-(dithiolan-3-yl)hexan-1-amine
CID 142820519
3-dodecyldithiolane
CID 89268246
5-(dithiolan-3-yl)pentanal;oxophosphane
CID 90421880

Frequently Asked Questions

What is the IUPAC name of 2-[5-(dithiolan-3-yl)pentylamino]ethanesulfonic acid?
The IUPAC name of 2-[5-(dithiolan-3-yl)pentylamino]ethanesulfonic acid (CID 18628346) is 2-[5-(dithiolan-3-yl)pentylamino]ethanesulfonic acid.
What is the SMILES notation for 2-[5-(dithiolan-3-yl)pentylamino]ethanesulfonic acid?
The canonical SMILES for 2-[5-(dithiolan-3-yl)pentylamino]ethanesulfonic acid is O=S(=O)(O)CCNCCCCCC1CCSS1.
What is the InChIKey of 2-[5-(dithiolan-3-yl)pentylamino]ethanesulfonic acid?
The InChIKey is DCHOVSZHXZNKOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NO3S3/c12-17(13,14)9-7-11-6-3-1-2-4-10-5-8-15-16-10/h10-11H,1-9H2,(H,12,13,14).
What are the key properties of 2-[5-(dithiolan-3-yl)pentylamino]ethanesulfonic acid?
2-[5-(dithiolan-3-yl)pentylamino]ethanesulfonic acid has a molecular weight of 299.48 g/mol, XLogP of 2.18, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(dithiolan-3-yl)pentylamino]ethanesulfonic acid is sourced from PubChem (CID 18628346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).