2-(2-aminoethyldisulfanyl)ethanamine;2-(butyldisulfanyl)-N-methylethanamine;2-(methylamino)ethanethiol

C14H38N4S5 — CID 161037672

IUPAC2-(2-aminoethyldisulfanyl)ethanamine;2-(butyldisulfanyl)-N-methylethanamine;2-(methylamino)ethanethiol
SMILESCCCCSSCCNC.CNCCS.NCCSSCCN
InChIInChI=1S/C7H17NS2.C4H12N2S2.C3H9NS/c1-3-4-6-9-10-7-5-8-2;5-1-3-7-8-4-2-6;1-4-2-3-5/h8H,3-7H2,1-2H3;1-6H2;4-5H,2-3H2,1H3
InChIKeyUALUQKMPQMVUJU-UHFFFAOYSA-N
MW422.82 g/mol
LogP2.81
Rot. Bonds14

About 2-(2-aminoethyldisulfanyl)ethanamine;2-(butyldisulfanyl)-N-methylethanamine;2-(methylamino)ethanethiol

2-(2-aminoethyldisulfanyl)ethanamine;2-(butyldisulfanyl)-N-methylethanamine;2-(methylamino)ethanethiol (PubChem CID 161037672) has the molecular formula C14H38N4S5 and a molecular weight of 422.82 g/mol. Its IUPAC name is 2-(2-aminoethyldisulfanyl)ethanamine;2-(butyldisulfanyl)-N-methylethanamine;2-(methylamino)ethanethiol.

Molecular Properties

Compound Name2-(2-aminoethyldisulfanyl)ethanamine;2-(butyldisulfanyl)-N-methylethanamine;2-(methylamino)ethanethiol
PubChem CID161037672
Molecular FormulaC14H38N4S5
Molecular Weight422.82 g/mol
Exact Mass422.17
IUPAC Name2-(2-aminoethyldisulfanyl)ethanamine;2-(butyldisulfanyl)-N-methylethanamine;2-(methylamino)ethanethiol
SMILESCCCCSSCCNC.CNCCS.NCCSSCCN
InChIInChI=1S/C7H17NS2.C4H12N2S2.C3H9NS/c1-3-4-6-9-10-7-5-8-2;5-1-3-7-8-4-2-6;1-4-2-3-5/h8H,3-7H2,1-2H3;1-6H2;4-5H,2-3H2,1H3
InChIKeyUALUQKMPQMVUJU-UHFFFAOYSA-N
XLogP2.81
TPSA76.10 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.82
LogP ≤ 52.81
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-(2-aminoethyldisulfanyl)ethanamine;2-(butyldisulfanyl)-N-methylethanamine;2-(methylamino)ethanethiol with MolForge

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Related Compounds

N,N''-(Dithiodi-3,1-propanediyl)bis(N'-methyl-1,3-propanediamine)
CID 177312
2-Methyl-1-(methylamino)-1-[[2-methyl-1-(methylamino)-2-sulfanylpropyl]disulfanyl]propane-2-thiol
CID 57154416
N-methyl-3-[3-(methylamino)propyldisulfanyl]propan-1-amine
CID 89407677
N'-ethylsulfanyl-N-[(methyldisulfanyl)methyl]ethane-1,2-diamine
CID 91538580
2-[2-(Methylamino)ethyldisulfanyl]ethanamine;propane
CID 145050947
Ethane;2-[2-(methylamino)ethyldisulfanyl]propan-2-amine
CID 155684024
2-[3-(methylamino)propylamino]ethanethiol;N-methyl-N'-[2-[2-[3-(methylamino)propylamino]ethyldisulfanyl]ethyl]propane-1,3-diamine
CID 159126670
Carbanide;dimethyl(2-sulfanylethyl)azanium;trimethyl(2-sulfanylethyl)azanium
CID 159807452
2-(2-aminoethyldisulfanyl)ethanamine;2-(methylamino)ethanethiol;N-methyl-2-[2-(methylamino)ethyldisulfanyl]ethanamine
CID 160147886
2-(3-aminopropylamino)ethanethiol;N'-[2-[2-(3-aminopropylamino)ethyldisulfanyl]ethyl]propane-1,3-diamine
CID 160175818
2-Aminoethanethiol;2-(diethylamino)ethanethiol;2-(dimethylamino)ethanethiol;propane-1-thiol
CID 161337452
ethane;N-methyl-2-[2-(methylamino)ethyldisulfanyl]ethanamine
CID 165401682

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminoethyldisulfanyl)ethanamine;2-(butyldisulfanyl)-N-methylethanamine;2-(methylamino)ethanethiol?
The IUPAC name of 2-(2-aminoethyldisulfanyl)ethanamine;2-(butyldisulfanyl)-N-methylethanamine;2-(methylamino)ethanethiol (CID 161037672) is 2-(2-aminoethyldisulfanyl)ethanamine;2-(butyldisulfanyl)-N-methylethanamine;2-(methylamino)ethanethiol.
What is the SMILES notation for 2-(2-aminoethyldisulfanyl)ethanamine;2-(butyldisulfanyl)-N-methylethanamine;2-(methylamino)ethanethiol?
The canonical SMILES for 2-(2-aminoethyldisulfanyl)ethanamine;2-(butyldisulfanyl)-N-methylethanamine;2-(methylamino)ethanethiol is CCCCSSCCNC.CNCCS.NCCSSCCN.
What is the InChIKey of 2-(2-aminoethyldisulfanyl)ethanamine;2-(butyldisulfanyl)-N-methylethanamine;2-(methylamino)ethanethiol?
The InChIKey is UALUQKMPQMVUJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H17NS2.C4H12N2S2.C3H9NS/c1-3-4-6-9-10-7-5-8-2;5-1-3-7-8-4-2-6;1-4-2-3-5/h8H,3-7H2,1-2H3;1-6H2;4-5H,2-3H2,1H3.
What are the key properties of 2-(2-aminoethyldisulfanyl)ethanamine;2-(butyldisulfanyl)-N-methylethanamine;2-(methylamino)ethanethiol?
2-(2-aminoethyldisulfanyl)ethanamine;2-(butyldisulfanyl)-N-methylethanamine;2-(methylamino)ethanethiol has a molecular weight of 422.82 g/mol, XLogP of 2.81, 14 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminoethyldisulfanyl)ethanamine;2-(butyldisulfanyl)-N-methylethanamine;2-(methylamino)ethanethiol is sourced from PubChem (CID 161037672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).