(E)-4-(methylamino)-2-(methylaminomethyl)but-2-ene-1-thiol

C7H16N2S — CID 89299758

IUPAC(E)-4-(methylamino)-2-(methylaminomethyl)but-2-ene-1-thiol
SMILESCNC/C=C(/CS)CNC
InChIInChI=1S/C7H16N2S/c1-8-4-3-7(6-10)5-9-2/h3,8-10H,4-6H2,1-2H3/b7-3+
InChIKeyJYJHMYXBYDBREV-XVNBXDOJSA-N
MW160.29 g/mol
LogP0.28
Rot. Bonds5

About (E)-4-(methylamino)-2-(methylaminomethyl)but-2-ene-1-thiol

(E)-4-(methylamino)-2-(methylaminomethyl)but-2-ene-1-thiol (PubChem CID 89299758) has the molecular formula C7H16N2S and a molecular weight of 160.29 g/mol. Its IUPAC name is (E)-4-(methylamino)-2-(methylaminomethyl)but-2-ene-1-thiol.

Molecular Properties

Compound Name(E)-4-(methylamino)-2-(methylaminomethyl)but-2-ene-1-thiol
PubChem CID89299758
Molecular FormulaC7H16N2S
Molecular Weight160.29 g/mol
Exact Mass160.10
IUPAC Name(E)-4-(methylamino)-2-(methylaminomethyl)but-2-ene-1-thiol
SMILESCNC/C=C(/CS)CNC
InChIInChI=1S/C7H16N2S/c1-8-4-3-7(6-10)5-9-2/h3,8-10H,4-6H2,1-2H3/b7-3+
InChIKeyJYJHMYXBYDBREV-XVNBXDOJSA-N
XLogP0.28
TPSA24.06 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.29
LogP ≤ 50.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-4-(methylamino)-2-(methylaminomethyl)but-2-ene-1-thiol?
The IUPAC name of (E)-4-(methylamino)-2-(methylaminomethyl)but-2-ene-1-thiol (CID 89299758) is (E)-4-(methylamino)-2-(methylaminomethyl)but-2-ene-1-thiol.
What is the SMILES notation for (E)-4-(methylamino)-2-(methylaminomethyl)but-2-ene-1-thiol?
The canonical SMILES for (E)-4-(methylamino)-2-(methylaminomethyl)but-2-ene-1-thiol is CNC/C=C(/CS)CNC.
What is the InChIKey of (E)-4-(methylamino)-2-(methylaminomethyl)but-2-ene-1-thiol?
The InChIKey is JYJHMYXBYDBREV-XVNBXDOJSA-N. The full InChI is InChI=1S/C7H16N2S/c1-8-4-3-7(6-10)5-9-2/h3,8-10H,4-6H2,1-2H3/b7-3+.
What are the key properties of (E)-4-(methylamino)-2-(methylaminomethyl)but-2-ene-1-thiol?
(E)-4-(methylamino)-2-(methylaminomethyl)but-2-ene-1-thiol has a molecular weight of 160.29 g/mol, XLogP of 0.28, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(methylamino)-2-(methylaminomethyl)but-2-ene-1-thiol is sourced from PubChem (CID 89299758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).