2-(dithiolan-3-ylamino)hexanoic acid

C9H17NO2S2 — CID 175582082

IUPAC2-(dithiolan-3-ylamino)hexanoic acid
SMILESCCCCC(NC1CCSS1)C(=O)O
InChIInChI=1S/C9H17NO2S2/c1-2-3-4-7(9(11)12)10-8-5-6-13-14-8/h7-8,10H,2-6H2,1H3,(H,11,12)
InChIKeyZETZIFUMBXCCEV-UHFFFAOYSA-N
MW235.37 g/mol
LogP2.33
Rot. Bonds6

About 2-(dithiolan-3-ylamino)hexanoic acid

2-(dithiolan-3-ylamino)hexanoic acid (PubChem CID 175582082) has the molecular formula C9H17NO2S2 and a molecular weight of 235.37 g/mol. Its IUPAC name is 2-(dithiolan-3-ylamino)hexanoic acid.

Molecular Properties

Compound Name2-(dithiolan-3-ylamino)hexanoic acid
PubChem CID175582082
Molecular FormulaC9H17NO2S2
Molecular Weight235.37 g/mol
Exact Mass235.07
IUPAC Name2-(dithiolan-3-ylamino)hexanoic acid
SMILESCCCCC(NC1CCSS1)C(=O)O
InChIInChI=1S/C9H17NO2S2/c1-2-3-4-7(9(11)12)10-8-5-6-13-14-8/h7-8,10H,2-6H2,1H3,(H,11,12)
InChIKeyZETZIFUMBXCCEV-UHFFFAOYSA-N
XLogP2.33
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.37
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(cyclopropylamino)heptanoic acid
CID 43754511
2-(thian-4-ylmethylamino)hexanoic acid
CID 103264318
2-[[2-(hydroxymethyl)cyclopentyl]amino]hexanoic acid
CID 106362432
2-(cyclohexylamino)heptanoic acid
CID 60998800
2-(spiro[3.5]nonan-2-ylamino)hexanoic acid
CID 122124242
2-(1-carboxypentylamino)hexanoic acid
CID 22643835
2-(dicyclopropylmethylcarbamoylamino)hexanoic acid
CID 61480513
2-[(2,2-dimethylcyclopentyl)amino]hexanoic acid
CID 103256663
2-[(3,3-dimethylcyclohexyl)amino]hexanoic acid
CID 103259393
(2S)-2-[(4-aminopiperidine-1-carbonyl)amino]hexanoic acid
CID 107145596
2-[(1-methyl-2-oxopyrrolidin-3-yl)amino]hexanoic acid
CID 106257611
(2S)-2-[[4-(1-hydroxyethyl)piperidine-1-carbonyl]amino]hexanoic acid
CID 107146710

Frequently Asked Questions

What is the IUPAC name of 2-(dithiolan-3-ylamino)hexanoic acid?
The IUPAC name of 2-(dithiolan-3-ylamino)hexanoic acid (CID 175582082) is 2-(dithiolan-3-ylamino)hexanoic acid.
What is the SMILES notation for 2-(dithiolan-3-ylamino)hexanoic acid?
The canonical SMILES for 2-(dithiolan-3-ylamino)hexanoic acid is CCCCC(NC1CCSS1)C(=O)O.
What is the InChIKey of 2-(dithiolan-3-ylamino)hexanoic acid?
The InChIKey is ZETZIFUMBXCCEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2S2/c1-2-3-4-7(9(11)12)10-8-5-6-13-14-8/h7-8,10H,2-6H2,1H3,(H,11,12).
What are the key properties of 2-(dithiolan-3-ylamino)hexanoic acid?
2-(dithiolan-3-ylamino)hexanoic acid has a molecular weight of 235.37 g/mol, XLogP of 2.33, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dithiolan-3-ylamino)hexanoic acid is sourced from PubChem (CID 175582082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).