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

C26H31F2O3S+ — CID 169017745

IUPAC[1-(3,4-difluorophenyl)cyclopentyl] 2-[2,6-dimethyl-4-(thian-1-ium-1-yl)phenoxy]acetate
SMILESCc1cc([S+]2CCCCC2)cc(C)c1OCC(=O)OC1(c2ccc(F)c(F)c2)CCCC1
InChIInChI=1S/C26H31F2O3S/c1-18-14-21(32-12-6-3-7-13-32)15-19(2)25(18)30-17-24(29)31-26(10-4-5-11-26)20-8-9-22(27)23(28)16-20/h8-9,14-16H,3-7,10-13,17H2,1-2H3/q+1
InChIKeyVGTMWUBBPMVBTG-UHFFFAOYSA-N
MW461.59 g/mol
LogP6.13
Rot. Bonds6

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

[1-(3,4-difluorophenyl)cyclopentyl] 2-[2,6-dimethyl-4-(thian-1-ium-1-yl)phenoxy]acetate (PubChem CID 169017745) has the molecular formula C26H31F2O3S+ and a molecular weight of 461.59 g/mol. Its IUPAC name is [1-(3,4-difluorophenyl)cyclopentyl] 2-[2,6-dimethyl-4-(thian-1-ium-1-yl)phenoxy]acetate.

Molecular Properties

Compound Name[1-(3,4-difluorophenyl)cyclopentyl] 2-[2,6-dimethyl-4-(thian-1-ium-1-yl)phenoxy]acetate
PubChem CID169017745
Molecular FormulaC26H31F2O3S+
Molecular Weight461.59 g/mol
Exact Mass461.20
IUPAC Name[1-(3,4-difluorophenyl)cyclopentyl] 2-[2,6-dimethyl-4-(thian-1-ium-1-yl)phenoxy]acetate
SMILESCc1cc([S+]2CCCCC2)cc(C)c1OCC(=O)OC1(c2ccc(F)c(F)c2)CCCC1
InChIInChI=1S/C26H31F2O3S/c1-18-14-21(32-12-6-3-7-13-32)15-19(2)25(18)30-17-24(29)31-26(10-4-5-11-26)20-8-9-22(27)23(28)16-20/h8-9,14-16H,3-7,10-13,17H2,1-2H3/q+1
InChIKeyVGTMWUBBPMVBTG-UHFFFAOYSA-N
XLogP6.13
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.59
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[1-(3,4-difluorophenyl)cyclopentyl] 2-[2,6-dimethyl-4-(2-methyl-1-benzothiophen-1-ium-1-yl)phenoxy]acetate
CID 169017799
(1-naphthalen-1-ylcyclopentyl) 2-[2,6-dimethyl-4-(thian-1-ium-1-yl)phenoxy]acetate
CID 169017103
(1-ethynylcyclohexyl) 2-[2,6-dimethyl-4-(thian-1-ium-1-yl)phenoxy]acetate
CID 169051576
(2-methyl-2-adamantyl) 2-[2,6-dimethyl-4-(thiolan-1-ium-1-yl)phenoxy]acetate
CID 153282804
[1-(3-fluorophenyl)cyclopentyl] 2-[4-(3-ethynylthiophen-1-ium-1-yl)-2,6-dimethylphenoxy]acetate
CID 169017430
2-[4-(trifluoromethyl)phenyl]propan-2-yl 2-[2,6-dimethyl-4-(thian-1-ium-1-yl)phenoxy]acetate
CID 169017875
(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-ethylcyclopentyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate
CID 86712459
(1-methylcyclopentyl) 2-(2,6-dimethyl-4-phenoxathiin-10-ium-10-ylphenoxy)acetate
CID 156684219
[3,5-dimethyl-4-[2-(1-naphthalen-1-ylcyclopentyl)oxy-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 169017224
2-fluoro-4-(1-methoxycyclopentyl)-1-methylbenzene
CID 161365131

Frequently Asked Questions

What is the IUPAC name of [1-(3,4-difluorophenyl)cyclopentyl] 2-[2,6-dimethyl-4-(thian-1-ium-1-yl)phenoxy]acetate?
The IUPAC name of [1-(3,4-difluorophenyl)cyclopentyl] 2-[2,6-dimethyl-4-(thian-1-ium-1-yl)phenoxy]acetate (CID 169017745) is [1-(3,4-difluorophenyl)cyclopentyl] 2-[2,6-dimethyl-4-(thian-1-ium-1-yl)phenoxy]acetate.
What is the SMILES notation for [1-(3,4-difluorophenyl)cyclopentyl] 2-[2,6-dimethyl-4-(thian-1-ium-1-yl)phenoxy]acetate?
The canonical SMILES for [1-(3,4-difluorophenyl)cyclopentyl] 2-[2,6-dimethyl-4-(thian-1-ium-1-yl)phenoxy]acetate is Cc1cc([S+]2CCCCC2)cc(C)c1OCC(=O)OC1(c2ccc(F)c(F)c2)CCCC1.
What is the InChIKey of [1-(3,4-difluorophenyl)cyclopentyl] 2-[2,6-dimethyl-4-(thian-1-ium-1-yl)phenoxy]acetate?
The InChIKey is VGTMWUBBPMVBTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F2O3S/c1-18-14-21(32-12-6-3-7-13-32)15-19(2)25(18)30-17-24(29)31-26(10-4-5-11-26)20-8-9-22(27)23(28)16-20/h8-9,14-16H,3-7,10-13,17H2,1-2H3/q+1.
What are the key properties of [1-(3,4-difluorophenyl)cyclopentyl] 2-[2,6-dimethyl-4-(thian-1-ium-1-yl)phenoxy]acetate?
[1-(3,4-difluorophenyl)cyclopentyl] 2-[2,6-dimethyl-4-(thian-1-ium-1-yl)phenoxy]acetate has a molecular weight of 461.59 g/mol, XLogP of 6.13, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,4-difluorophenyl)cyclopentyl] 2-[2,6-dimethyl-4-(thian-1-ium-1-yl)phenoxy]acetate is sourced from PubChem (CID 169017745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).