(1-naphthalen-1-ylcyclopentyl) 2-[2,6-dimethyl-4-(thian-1-ium-1-yl)phenoxy]acetate

C30H35O3S+ — CID 169017103

IUPAC(1-naphthalen-1-ylcyclopentyl) 2-[2,6-dimethyl-4-(thian-1-ium-1-yl)phenoxy]acetate
SMILESCc1cc([S+]2CCCCC2)cc(C)c1OCC(=O)OC1(c2cccc3ccccc23)CCCC1
InChIInChI=1S/C30H35O3S/c1-22-19-25(34-17-8-3-9-18-34)20-23(2)29(22)32-21-28(31)33-30(15-6-7-16-30)27-14-10-12-24-11-4-5-13-26(24)27/h4-5,10-14,19-20H,3,6-9,15-18,21H2,1-2H3/q+1
InChIKeyACIWBWHHOWAXEL-UHFFFAOYSA-N
MW475.67 g/mol
LogP7.01
Rot. Bonds6

About (1-naphthalen-1-ylcyclopentyl) 2-[2,6-dimethyl-4-(thian-1-ium-1-yl)phenoxy]acetate

(1-naphthalen-1-ylcyclopentyl) 2-[2,6-dimethyl-4-(thian-1-ium-1-yl)phenoxy]acetate (PubChem CID 169017103) has the molecular formula C30H35O3S+ and a molecular weight of 475.67 g/mol. Its IUPAC name is (1-naphthalen-1-ylcyclopentyl) 2-[2,6-dimethyl-4-(thian-1-ium-1-yl)phenoxy]acetate.

Molecular Properties

Compound Name(1-naphthalen-1-ylcyclopentyl) 2-[2,6-dimethyl-4-(thian-1-ium-1-yl)phenoxy]acetate
PubChem CID169017103
Molecular FormulaC30H35O3S+
Molecular Weight475.67 g/mol
Exact Mass475.23
IUPAC Name(1-naphthalen-1-ylcyclopentyl) 2-[2,6-dimethyl-4-(thian-1-ium-1-yl)phenoxy]acetate
SMILESCc1cc([S+]2CCCCC2)cc(C)c1OCC(=O)OC1(c2cccc3ccccc23)CCCC1
InChIInChI=1S/C30H35O3S/c1-22-19-25(34-17-8-3-9-18-34)20-23(2)29(22)32-21-28(31)33-30(15-6-7-16-30)27-14-10-12-24-11-4-5-13-26(24)27/h4-5,10-14,19-20H,3,6-9,15-18,21H2,1-2H3/q+1
InChIKeyACIWBWHHOWAXEL-UHFFFAOYSA-N
XLogP7.01
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.67
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1-naphthalen-1-ylcyclopentyl) 2-[2,6-dimethyl-4-(thian-1-ium-1-yl)phenoxy]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3,5-dimethyl-4-[2-(1-naphthalen-1-ylcyclopentyl)oxy-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 169017224
[1-(3,4-difluorophenyl)cyclopentyl] 2-[2,6-dimethyl-4-(thian-1-ium-1-yl)phenoxy]acetate
CID 169017745
(1-ethynylcyclohexyl) 2-[2,6-dimethyl-4-(thian-1-ium-1-yl)phenoxy]acetate
CID 169051576
[1-(3,4-difluorophenyl)cyclopentyl] 2-[2,6-dimethyl-4-(2-methyl-1-benzothiophen-1-ium-1-yl)phenoxy]acetate
CID 169017799
(2-methyl-2-adamantyl) 2-[2,6-dimethyl-4-(thiolan-1-ium-1-yl)phenoxy]acetate
CID 153282804
2-[4-(trifluoromethyl)phenyl]propan-2-yl 2-[2,6-dimethyl-4-(thian-1-ium-1-yl)phenoxy]acetate
CID 169017875
(1-ethylcyclopentyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate
CID 86712459
(1-naphthalen-2-ylcyclopentyl) 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate
CID 169017465
(4-cyclopentyl-2-methylbut-3-yn-2-yl) 2-[2,6-dimethyl-4-(thian-1-ium-1-yl)phenoxy]acetate
CID 169051077
(1-methylcyclopentyl) 2-(2,6-dimethyl-4-phenoxathiin-10-ium-10-ylphenoxy)acetate
CID 156684219
(1-naphthalen-1-ylcyclohexyl) 2-methyl-2-(trifluoromethyl)butanoate
CID 59330974
(1-naphthalen-1-ylcyclopentyl) 2-methyl-2-(trifluoromethyl)butanoate
CID 59331050

Frequently Asked Questions

What is the IUPAC name of (1-naphthalen-1-ylcyclopentyl) 2-[2,6-dimethyl-4-(thian-1-ium-1-yl)phenoxy]acetate?
The IUPAC name of (1-naphthalen-1-ylcyclopentyl) 2-[2,6-dimethyl-4-(thian-1-ium-1-yl)phenoxy]acetate (CID 169017103) is (1-naphthalen-1-ylcyclopentyl) 2-[2,6-dimethyl-4-(thian-1-ium-1-yl)phenoxy]acetate.
What is the SMILES notation for (1-naphthalen-1-ylcyclopentyl) 2-[2,6-dimethyl-4-(thian-1-ium-1-yl)phenoxy]acetate?
The canonical SMILES for (1-naphthalen-1-ylcyclopentyl) 2-[2,6-dimethyl-4-(thian-1-ium-1-yl)phenoxy]acetate is Cc1cc([S+]2CCCCC2)cc(C)c1OCC(=O)OC1(c2cccc3ccccc23)CCCC1.
What is the InChIKey of (1-naphthalen-1-ylcyclopentyl) 2-[2,6-dimethyl-4-(thian-1-ium-1-yl)phenoxy]acetate?
The InChIKey is ACIWBWHHOWAXEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35O3S/c1-22-19-25(34-17-8-3-9-18-34)20-23(2)29(22)32-21-28(31)33-30(15-6-7-16-30)27-14-10-12-24-11-4-5-13-26(24)27/h4-5,10-14,19-20H,3,6-9,15-18,21H2,1-2H3/q+1.
What are the key properties of (1-naphthalen-1-ylcyclopentyl) 2-[2,6-dimethyl-4-(thian-1-ium-1-yl)phenoxy]acetate?
(1-naphthalen-1-ylcyclopentyl) 2-[2,6-dimethyl-4-(thian-1-ium-1-yl)phenoxy]acetate has a molecular weight of 475.67 g/mol, XLogP of 7.01, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-naphthalen-1-ylcyclopentyl) 2-[2,6-dimethyl-4-(thian-1-ium-1-yl)phenoxy]acetate is sourced from PubChem (CID 169017103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).