2-(chloromethyl)thiophene;triphenylphosphane

C₂₃H₂₀ClPS — CID 87275882

About 2-(chloromethyl)thiophene;triphenylphosphane

2-(chloromethyl)thiophene;triphenylphosphane (PubChem CID 87275882) has the molecular formula C₂₃H₂₀ClPS and a molecular weight of 394.91 g/mol. Its IUPAC name is 2-(chloromethyl)thiophene;triphenylphosphane.

Molecular Properties

• Compound Name: 2-(chloromethyl)thiophene;triphenylphosphane
• PubChem CID: 87275882
• Molecular Formula: C₂₃H₂₀ClPS
• Molecular Weight: 394.91 g/mol
• Exact Mass: 394.07
• IUPAC Name: 2-(chloromethyl)thiophene;triphenylphosphane
• SMILES: ClCc1cccs1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C18H15P.C5H5ClS/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;6-4-5-2-1-3-7-5/h1-15H;1-3H,4H2
• InChIKey: NIQGHURUECNVIL-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 0.00 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	394.91
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)thiophene;triphenylphosphane?

The IUPAC name of 2-(chloromethyl)thiophene;triphenylphosphane (CID 87275882) is 2-(chloromethyl)thiophene;triphenylphosphane.

What is the SMILES notation for 2-(chloromethyl)thiophene;triphenylphosphane?

The canonical SMILES for 2-(chloromethyl)thiophene;triphenylphosphane is ClCc1cccs1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 2-(chloromethyl)thiophene;triphenylphosphane?

The InChIKey is NIQGHURUECNVIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15P.C5H5ClS/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;6-4-5-2-1-3-7-5/h1-15H;1-3H,4H2.

What are the key properties of 2-(chloromethyl)thiophene;triphenylphosphane?

2-(chloromethyl)thiophene;triphenylphosphane has a molecular weight of 394.91 g/mol, XLogP of 5.93, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(chloromethyl)thiophene;triphenylphosphane is sourced from PubChem (CID 87275882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 87275882 — identifiers, structure, computed properties (public domain)

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