3-(3-chlorocyclohexen-1-yl)-2-methylthiophene

C₁₁H₁₃ClS — CID 102837955

About 3-(3-chlorocyclohexen-1-yl)-2-methylthiophene

3-(3-chlorocyclohexen-1-yl)-2-methylthiophene (PubChem CID 102837955) has the molecular formula C₁₁H₁₃ClS and a molecular weight of 212.75 g/mol. Its IUPAC name is 3-(3-chlorocyclohexen-1-yl)-2-methylthiophene.

Molecular Properties

• Compound Name: 3-(3-chlorocyclohexen-1-yl)-2-methylthiophene
• PubChem CID: 102837955
• Molecular Formula: C₁₁H₁₃ClS
• Molecular Weight: 212.75 g/mol
• Exact Mass: 212.04
• IUPAC Name: 3-(3-chlorocyclohexen-1-yl)-2-methylthiophene
• SMILES: Cc1sccc1C1=CC(Cl)CCC1
• InChI: InChI=1S/C11H13ClS/c1-8-11(5-6-13-8)9-3-2-4-10(12)7-9/h5-7,10H,2-4H2,1H3
• InChIKey: NCYLMIFTVREZAF-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 0.00 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 1
• Heavy Atoms: 13
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	212.75
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorocyclohexen-1-yl)-2-methylthiophene?

The IUPAC name of 3-(3-chlorocyclohexen-1-yl)-2-methylthiophene (CID 102837955) is 3-(3-chlorocyclohexen-1-yl)-2-methylthiophene.

What is the SMILES notation for 3-(3-chlorocyclohexen-1-yl)-2-methylthiophene?

The canonical SMILES for 3-(3-chlorocyclohexen-1-yl)-2-methylthiophene is Cc1sccc1C1=CC(Cl)CCC1.

What is the InChIKey of 3-(3-chlorocyclohexen-1-yl)-2-methylthiophene?

The InChIKey is NCYLMIFTVREZAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClS/c1-8-11(5-6-13-8)9-3-2-4-10(12)7-9/h5-7,10H,2-4H2,1H3.

What are the key properties of 3-(3-chlorocyclohexen-1-yl)-2-methylthiophene?

3-(3-chlorocyclohexen-1-yl)-2-methylthiophene has a molecular weight of 212.75 g/mol, XLogP of 4.23, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-chlorocyclohexen-1-yl)-2-methylthiophene is sourced from PubChem (CID 102837955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 102837955 — identifiers, structure, computed properties (public domain)

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