1-(2-sulfosulfanylethylamino)hexan-2-ylcyclopentane

C13H27NO3S2 — CID 102000054

IUPAC1-(2-sulfosulfanylethylamino)hexan-2-ylcyclopentane
SMILESCCCCC(CNCCSS(=O)(=O)O)C1CCCC1
InChIInChI=1S/C13H27NO3S2/c1-2-3-6-13(12-7-4-5-8-12)11-14-9-10-18-19(15,16)17/h12-14H,2-11H2,1H3,(H,15,16,17)
InChIKeyUITUAGOCFMTRBS-UHFFFAOYSA-N
MW309.50 g/mol
LogP3.11
Rot. Bonds10

About 1-(2-sulfosulfanylethylamino)hexan-2-ylcyclopentane

1-(2-sulfosulfanylethylamino)hexan-2-ylcyclopentane (PubChem CID 102000054) has the molecular formula C13H27NO3S2 and a molecular weight of 309.50 g/mol. Its IUPAC name is 1-(2-sulfosulfanylethylamino)hexan-2-ylcyclopentane.

Molecular Properties

Compound Name1-(2-sulfosulfanylethylamino)hexan-2-ylcyclopentane
PubChem CID102000054
Molecular FormulaC13H27NO3S2
Molecular Weight309.50 g/mol
Exact Mass309.14
IUPAC Name1-(2-sulfosulfanylethylamino)hexan-2-ylcyclopentane
SMILESCCCCC(CNCCSS(=O)(=O)O)C1CCCC1
InChIInChI=1S/C13H27NO3S2/c1-2-3-6-13(12-7-4-5-8-12)11-14-9-10-18-19(15,16)17/h12-14H,2-11H2,1H3,(H,15,16,17)
InChIKeyUITUAGOCFMTRBS-UHFFFAOYSA-N
XLogP3.11
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.50
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 1-(2-sulfosulfanylethylamino)hexan-2-ylcyclopentane?
The IUPAC name of 1-(2-sulfosulfanylethylamino)hexan-2-ylcyclopentane (CID 102000054) is 1-(2-sulfosulfanylethylamino)hexan-2-ylcyclopentane.
What is the SMILES notation for 1-(2-sulfosulfanylethylamino)hexan-2-ylcyclopentane?
The canonical SMILES for 1-(2-sulfosulfanylethylamino)hexan-2-ylcyclopentane is CCCCC(CNCCSS(=O)(=O)O)C1CCCC1.
What is the InChIKey of 1-(2-sulfosulfanylethylamino)hexan-2-ylcyclopentane?
The InChIKey is UITUAGOCFMTRBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO3S2/c1-2-3-6-13(12-7-4-5-8-12)11-14-9-10-18-19(15,16)17/h12-14H,2-11H2,1H3,(H,15,16,17).
What are the key properties of 1-(2-sulfosulfanylethylamino)hexan-2-ylcyclopentane?
1-(2-sulfosulfanylethylamino)hexan-2-ylcyclopentane has a molecular weight of 309.50 g/mol, XLogP of 3.11, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-sulfosulfanylethylamino)hexan-2-ylcyclopentane is sourced from PubChem (CID 102000054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).