2-[methyl-[2-[methyl(2-sulfanylethyl)amino]ethyl]amino]ethanethiol

C8H20N2S2 — CID 5250841

IUPAC2-[methyl-[2-[methyl(2-sulfanylethyl)amino]ethyl]amino]ethanethiol
SMILESCN(CCS)CCN(C)CCS
InChIInChI=1S/C8H20N2S2/c1-9(5-7-11)3-4-10(2)6-8-12/h11-12H,3-8H2,1-2H3
InChIKeyIKSKPHCIYZLPDR-UHFFFAOYSA-N
MW208.40 g/mol
LogP0.71
Rot. Bonds7

About 2-[methyl-[2-[methyl(2-sulfanylethyl)amino]ethyl]amino]ethanethiol

2-[methyl-[2-[methyl(2-sulfanylethyl)amino]ethyl]amino]ethanethiol (PubChem CID 5250841) has the molecular formula C8H20N2S2 and a molecular weight of 208.40 g/mol. Its IUPAC name is 2-[methyl-[2-[methyl(2-sulfanylethyl)amino]ethyl]amino]ethanethiol.

Molecular Properties

Compound Name2-[methyl-[2-[methyl(2-sulfanylethyl)amino]ethyl]amino]ethanethiol
PubChem CID5250841
Molecular FormulaC8H20N2S2
Molecular Weight208.40 g/mol
Exact Mass208.11
IUPAC Name2-[methyl-[2-[methyl(2-sulfanylethyl)amino]ethyl]amino]ethanethiol
SMILESCN(CCS)CCN(C)CCS
InChIInChI=1S/C8H20N2S2/c1-9(5-7-11)3-4-10(2)6-8-12/h11-12H,3-8H2,1-2H3
InChIKeyIKSKPHCIYZLPDR-UHFFFAOYSA-N
XLogP0.71
TPSA6.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.40
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[2-[methyl(2-sulfanylethyl)amino]ethyl]amino]ethanethiol?
The IUPAC name of 2-[methyl-[2-[methyl(2-sulfanylethyl)amino]ethyl]amino]ethanethiol (CID 5250841) is 2-[methyl-[2-[methyl(2-sulfanylethyl)amino]ethyl]amino]ethanethiol.
What is the SMILES notation for 2-[methyl-[2-[methyl(2-sulfanylethyl)amino]ethyl]amino]ethanethiol?
The canonical SMILES for 2-[methyl-[2-[methyl(2-sulfanylethyl)amino]ethyl]amino]ethanethiol is CN(CCS)CCN(C)CCS.
What is the InChIKey of 2-[methyl-[2-[methyl(2-sulfanylethyl)amino]ethyl]amino]ethanethiol?
The InChIKey is IKSKPHCIYZLPDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H20N2S2/c1-9(5-7-11)3-4-10(2)6-8-12/h11-12H,3-8H2,1-2H3.
What are the key properties of 2-[methyl-[2-[methyl(2-sulfanylethyl)amino]ethyl]amino]ethanethiol?
2-[methyl-[2-[methyl(2-sulfanylethyl)amino]ethyl]amino]ethanethiol has a molecular weight of 208.40 g/mol, XLogP of 0.71, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[2-[methyl(2-sulfanylethyl)amino]ethyl]amino]ethanethiol is sourced from PubChem (CID 5250841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).