2-[(Z)-3-chlorobut-2-enyl]sulfanylethanamine

C₆H₁₂ClNS — CID 58684578

About 2-[(Z)-3-chlorobut-2-enyl]sulfanylethanamine

2-[(Z)-3-chlorobut-2-enyl]sulfanylethanamine (PubChem CID 58684578) has the molecular formula C₆H₁₂ClNS and a molecular weight of 165.69 g/mol. Its IUPAC name is 2-[(Z)-3-chlorobut-2-enyl]sulfanylethanamine.

Molecular Properties

• Compound Name: 2-[(Z)-3-chlorobut-2-enyl]sulfanylethanamine
• PubChem CID: 58684578
• Molecular Formula: C₆H₁₂ClNS
• Molecular Weight: 165.69 g/mol
• Exact Mass: 165.04
• IUPAC Name: 2-[(Z)-3-chlorobut-2-enyl]sulfanylethanamine
• SMILES: C/C(Cl)=C/CSCCN
• InChI: InChI=1S/C6H12ClNS/c1-6(7)2-4-9-5-3-8/h2H,3-5,8H2,1H3/b6-2-
• InChIKey: GQJBWFGPWIJMIT-KXFIGUGUSA-N
• XLogP: 1.82
• TPSA: 26.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 9
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	165.69
LogP ≤ 5	1.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-3-chlorobut-2-enyl]sulfanylethanamine?

The IUPAC name of 2-[(Z)-3-chlorobut-2-enyl]sulfanylethanamine (CID 58684578) is 2-[(Z)-3-chlorobut-2-enyl]sulfanylethanamine.

What is the SMILES notation for 2-[(Z)-3-chlorobut-2-enyl]sulfanylethanamine?

The canonical SMILES for 2-[(Z)-3-chlorobut-2-enyl]sulfanylethanamine is C/C(Cl)=C/CSCCN.

What is the InChIKey of 2-[(Z)-3-chlorobut-2-enyl]sulfanylethanamine?

The InChIKey is GQJBWFGPWIJMIT-KXFIGUGUSA-N. The full InChI is InChI=1S/C6H12ClNS/c1-6(7)2-4-9-5-3-8/h2H,3-5,8H2,1H3/b6-2-.

What are the key properties of 2-[(Z)-3-chlorobut-2-enyl]sulfanylethanamine?

2-[(Z)-3-chlorobut-2-enyl]sulfanylethanamine has a molecular weight of 165.69 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(Z)-3-chlorobut-2-enyl]sulfanylethanamine is sourced from PubChem (CID 58684578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 58684578 — identifiers, structure, computed properties (public domain)

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