KIDPQKLANUWICP-KXFIGUGUSA-N

C₇H₁₁ClF₃NS — CID 58684998

About KIDPQKLANUWICP-KXFIGUGUSA-N

KIDPQKLANUWICP-KXFIGUGUSA-N (PubChem CID 58684998) has the molecular formula C₇H₁₁ClF₃NS and a molecular weight of 233.69 g/mol. Its IUPAC name is 3-[(Z)-3-chloro-4,4,4-trifluorobut-2-enyl]sulfanylpropan-1-amine.

Molecular Properties

• Compound Name: KIDPQKLANUWICP-KXFIGUGUSA-N
• PubChem CID: 58684998
• Molecular Formula: C₇H₁₁ClF₃NS
• Molecular Weight: 233.69 g/mol
• Exact Mass: 233.03
• IUPAC Name: 3-[(Z)-3-chloro-4,4,4-trifluorobut-2-enyl]sulfanylpropan-1-amine
• SMILES: NCCCSC/C=C(\Cl)C(F)(F)F
• InChI: InChI=1S/C7H11ClF3NS/c8-6(7(9,10)11)2-5-13-4-1-3-12/h2H,1,3-5,12H2/b6-2-
• InChIKey: KIDPQKLANUWICP-KXFIGUGUSA-N
• XLogP: 2.75
• TPSA: 26.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 13
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	233.69
LogP ≤ 5	2.75
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 KIDPQKLANUWICP-KXFIGUGUSA-N?

The IUPAC name of KIDPQKLANUWICP-KXFIGUGUSA-N (CID 58684998) is 3-[(Z)-3-chloro-4,4,4-trifluorobut-2-enyl]sulfanylpropan-1-amine.

What is the SMILES notation for KIDPQKLANUWICP-KXFIGUGUSA-N?

The canonical SMILES for KIDPQKLANUWICP-KXFIGUGUSA-N is NCCCSC/C=C(\Cl)C(F)(F)F.

What is the InChIKey of KIDPQKLANUWICP-KXFIGUGUSA-N?

The InChIKey is KIDPQKLANUWICP-KXFIGUGUSA-N. The full InChI is InChI=1S/C7H11ClF3NS/c8-6(7(9,10)11)2-5-13-4-1-3-12/h2H,1,3-5,12H2/b6-2-.

What are the key properties of KIDPQKLANUWICP-KXFIGUGUSA-N?

KIDPQKLANUWICP-KXFIGUGUSA-N has a molecular weight of 233.69 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for KIDPQKLANUWICP-KXFIGUGUSA-N is sourced from PubChem (CID 58684998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 58684998 — identifiers, structure, computed properties (public domain)

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