2-[methyl-[3-[methyl(2-sulfanylethyl)amino]propyl]amino]ethanethiol

C9H22N2S2 — CID 5255871

IUPAC2-[methyl-[3-[methyl(2-sulfanylethyl)amino]propyl]amino]ethanethiol
SMILESCN(CCS)CCCN(C)CCS
InChIInChI=1S/C9H22N2S2/c1-10(6-8-12)4-3-5-11(2)7-9-13/h12-13H,3-9H2,1-2H3
InChIKeyJQOFSIBBXPRWLY-UHFFFAOYSA-N
MW222.42 g/mol
LogP1.10
Rot. Bonds8

About 2-[methyl-[3-[methyl(2-sulfanylethyl)amino]propyl]amino]ethanethiol

2-[methyl-[3-[methyl(2-sulfanylethyl)amino]propyl]amino]ethanethiol (PubChem CID 5255871) has the molecular formula C9H22N2S2 and a molecular weight of 222.42 g/mol. Its IUPAC name is 2-[methyl-[3-[methyl(2-sulfanylethyl)amino]propyl]amino]ethanethiol.

Molecular Properties

Compound Name2-[methyl-[3-[methyl(2-sulfanylethyl)amino]propyl]amino]ethanethiol
PubChem CID5255871
Molecular FormulaC9H22N2S2
Molecular Weight222.42 g/mol
Exact Mass222.12
IUPAC Name2-[methyl-[3-[methyl(2-sulfanylethyl)amino]propyl]amino]ethanethiol
SMILESCN(CCS)CCCN(C)CCS
InChIInChI=1S/C9H22N2S2/c1-10(6-8-12)4-3-5-11(2)7-9-13/h12-13H,3-9H2,1-2H3
InChIKeyJQOFSIBBXPRWLY-UHFFFAOYSA-N
XLogP1.10
TPSA6.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.42
LogP ≤ 51.10
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-[3-[methyl(2-sulfanylethyl)amino]propyl]amino]ethanethiol?
The IUPAC name of 2-[methyl-[3-[methyl(2-sulfanylethyl)amino]propyl]amino]ethanethiol (CID 5255871) is 2-[methyl-[3-[methyl(2-sulfanylethyl)amino]propyl]amino]ethanethiol.
What is the SMILES notation for 2-[methyl-[3-[methyl(2-sulfanylethyl)amino]propyl]amino]ethanethiol?
The canonical SMILES for 2-[methyl-[3-[methyl(2-sulfanylethyl)amino]propyl]amino]ethanethiol is CN(CCS)CCCN(C)CCS.
What is the InChIKey of 2-[methyl-[3-[methyl(2-sulfanylethyl)amino]propyl]amino]ethanethiol?
The InChIKey is JQOFSIBBXPRWLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H22N2S2/c1-10(6-8-12)4-3-5-11(2)7-9-13/h12-13H,3-9H2,1-2H3.
What are the key properties of 2-[methyl-[3-[methyl(2-sulfanylethyl)amino]propyl]amino]ethanethiol?
2-[methyl-[3-[methyl(2-sulfanylethyl)amino]propyl]amino]ethanethiol has a molecular weight of 222.42 g/mol, XLogP of 1.10, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[3-[methyl(2-sulfanylethyl)amino]propyl]amino]ethanethiol is sourced from PubChem (CID 5255871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).