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

C₈H₁₇NS — CID 142339781

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

Ethane;3-methyl-1-methyliminobut-2-ene-2-thiol (PubChem CID 142339781) has the molecular formula C₈H₁₇NS and a molecular weight of 159.30 g/mol. Its IUPAC name is ethane;3-methyl-1-methyliminobut-2-ene-2-thiol.

Molecular Properties

• Compound Name: Ethane;3-methyl-1-methyliminobut-2-ene-2-thiol
• PubChem CID: 142339781
• Molecular Formula: C₈H₁₇NS
• Molecular Weight: 159.30 g/mol
• Exact Mass: 159.11
• IUPAC Name: ethane;3-methyl-1-methyliminobut-2-ene-2-thiol
• SMILES: C/N=C/C(S)=C(C)C.CC
• InChI: InChI=1S/C6H11NS.C2H6/c1-5(2)6(8)4-7-3;1-2/h4,8H,1-3H3;1-2H3/b7-4+
• InChIKey: AAZAVPQGSJYYFG-KQGICBIGSA-N
• XLogP: 2.94
• TPSA: 12.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 10
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	159.30
LogP ≤ 5	2.94
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 Ethane;3-methyl-1-methyliminobut-2-ene-2-thiol?

The IUPAC name of Ethane;3-methyl-1-methyliminobut-2-ene-2-thiol (CID 142339781) is ethane;3-methyl-1-methyliminobut-2-ene-2-thiol.

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

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

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

The InChIKey is AAZAVPQGSJYYFG-KQGICBIGSA-N. The full InChI is InChI=1S/C6H11NS.C2H6/c1-5(2)6(8)4-7-3;1-2/h4,8H,1-3H3;1-2H3/b7-4+;.

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

Ethane;3-methyl-1-methyliminobut-2-ene-2-thiol has a molecular weight of 159.30 g/mol, XLogP of 2.94, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for Ethane;3-methyl-1-methyliminobut-2-ene-2-thiol is sourced from PubChem (CID 142339781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 142339781 — identifiers, structure, computed properties (public domain)

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