3-methyl-1-methyliminobut-2-ene-2-thiol

C₆H₁₁NS — CID 142339782

About 3-methyl-1-methyliminobut-2-ene-2-thiol

3-methyl-1-methyliminobut-2-ene-2-thiol (PubChem CID 142339782) has the molecular formula C₆H₁₁NS and a molecular weight of 129.23 g/mol. Its IUPAC name is 3-methyl-1-methyliminobut-2-ene-2-thiol.

Molecular Properties

• Compound Name: 3-methyl-1-methyliminobut-2-ene-2-thiol
• PubChem CID: 142339782
• Molecular Formula: C₆H₁₁NS
• Molecular Weight: 129.23 g/mol
• Exact Mass: 129.06
• IUPAC Name: 3-methyl-1-methyliminobut-2-ene-2-thiol
• SMILES: C/N=C/C(S)=C(C)C
• InChI: InChI=1S/C6H11NS/c1-5(2)6(8)4-7-3/h4,8H,1-3H3/b7-4+
• InChIKey: LBAUZDRTPKOZJO-QPJJXVBHSA-N
• XLogP: 1.91
• TPSA: 12.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 8
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	129.23
LogP ≤ 5	1.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-methyliminobut-2-ene-2-thiol?

The IUPAC name of 3-methyl-1-methyliminobut-2-ene-2-thiol (CID 142339782) is 3-methyl-1-methyliminobut-2-ene-2-thiol.

What is the SMILES notation for 3-methyl-1-methyliminobut-2-ene-2-thiol?

The canonical SMILES for 3-methyl-1-methyliminobut-2-ene-2-thiol is C/N=C/C(S)=C(C)C.

What is the InChIKey of 3-methyl-1-methyliminobut-2-ene-2-thiol?

The InChIKey is LBAUZDRTPKOZJO-QPJJXVBHSA-N. The full InChI is InChI=1S/C6H11NS/c1-5(2)6(8)4-7-3/h4,8H,1-3H3/b7-4+.

What are the key properties of 3-methyl-1-methyliminobut-2-ene-2-thiol?

3-methyl-1-methyliminobut-2-ene-2-thiol has a molecular weight of 129.23 g/mol, XLogP of 1.91, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-1-methyliminobut-2-ene-2-thiol is sourced from PubChem (CID 142339782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 142339782 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.