(4-cyclopentyl-2-methylbut-3-yn-2-yl) 2-[2,6-dimethyl-4-(thian-1-ium-1-yl)phenoxy]acetate

C25H35O3S+ — CID 169051077

About (4-cyclopentyl-2-methylbut-3-yn-2-yl) 2-[2,6-dimethyl-4-(thian-1-ium-1-yl)phenoxy]acetate

(4-cyclopentyl-2-methylbut-3-yn-2-yl) 2-[2,6-dimethyl-4-(thian-1-ium-1-yl)phenoxy]acetate (PubChem CID 169051077) has the molecular formula C25H35O3S+ and a molecular weight of 415.62 g/mol. Its IUPAC name is (4-cyclopentyl-2-methylbut-3-yn-2-yl) 2-[2,6-dimethyl-4-(thian-1-ium-1-yl)phenoxy]acetate.

Molecular Properties

• Compound Name: (4-cyclopentyl-2-methylbut-3-yn-2-yl) 2-[2,6-dimethyl-4-(thian-1-ium-1-yl)phenoxy]acetate
• PubChem CID: 169051077
• Molecular Formula: C25H35O3S+
• Molecular Weight: 415.62 g/mol
• Exact Mass: 415.23
• IUPAC Name: (4-cyclopentyl-2-methylbut-3-yn-2-yl) 2-[2,6-dimethyl-4-(thian-1-ium-1-yl)phenoxy]acetate
• SMILES: Cc1cc([S+]2CCCCC2)cc(C)c1OCC(=O)OC(C)(C)C#CC1CCCC1
• InChI: InChI=1S/C25H35O3S/c1-19-16-22(29-14-8-5-9-15-29)17-20(2)24(19)27-18-23(26)28-25(3,4)13-12-21-10-6-7-11-21/h16-17,21H,5-11,14-15,18H2,1-4H3/q+1
• InChIKey: NJLSSXITXIXWER-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	415.62
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4-cyclopentyl-2-methylbut-3-yn-2-yl) 2-[2,6-dimethyl-4-(thian-1-ium-1-yl)phenoxy]acetate?

The IUPAC name of (4-cyclopentyl-2-methylbut-3-yn-2-yl) 2-[2,6-dimethyl-4-(thian-1-ium-1-yl)phenoxy]acetate (CID 169051077) is (4-cyclopentyl-2-methylbut-3-yn-2-yl) 2-[2,6-dimethyl-4-(thian-1-ium-1-yl)phenoxy]acetate.

What is the SMILES notation for (4-cyclopentyl-2-methylbut-3-yn-2-yl) 2-[2,6-dimethyl-4-(thian-1-ium-1-yl)phenoxy]acetate?

The canonical SMILES for (4-cyclopentyl-2-methylbut-3-yn-2-yl) 2-[2,6-dimethyl-4-(thian-1-ium-1-yl)phenoxy]acetate is Cc1cc([S+]2CCCCC2)cc(C)c1OCC(=O)OC(C)(C)C#CC1CCCC1.

What is the InChIKey of (4-cyclopentyl-2-methylbut-3-yn-2-yl) 2-[2,6-dimethyl-4-(thian-1-ium-1-yl)phenoxy]acetate?

The InChIKey is NJLSSXITXIXWER-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35O3S/c1-19-16-22(29-14-8-5-9-15-29)17-20(2)24(19)27-18-23(26)28-25(3,4)13-12-21-10-6-7-11-21/h16-17,21H,5-11,14-15,18H2,1-4H3/q+1.

What are the key properties of (4-cyclopentyl-2-methylbut-3-yn-2-yl) 2-[2,6-dimethyl-4-(thian-1-ium-1-yl)phenoxy]acetate?

(4-cyclopentyl-2-methylbut-3-yn-2-yl) 2-[2,6-dimethyl-4-(thian-1-ium-1-yl)phenoxy]acetate has a molecular weight of 415.62 g/mol, XLogP of 5.36, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4-cyclopentyl-2-methylbut-3-yn-2-yl) 2-[2,6-dimethyl-4-(thian-1-ium-1-yl)phenoxy]acetate is sourced from PubChem (CID 169051077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).