(1-methylcyclopentyl) 2-(2,6-dimethyl-4-phenoxathiin-10-ium-10-ylphenoxy)acetate

C28H29O4S+ — CID 156684219

IUPAC(1-methylcyclopentyl) 2-(2,6-dimethyl-4-phenoxathiin-10-ium-10-ylphenoxy)acetate
SMILESCc1cc([S+]2c3ccccc3Oc3ccccc32)cc(C)c1OCC(=O)OC1(C)CCCC1
InChIInChI=1S/C28H29O4S/c1-19-16-21(17-20(2)27(19)30-18-26(29)32-28(3)14-8-9-15-28)33-24-12-6-4-10-22(24)31-23-11-5-7-13-25(23)33/h4-7,10-13,16-17H,8-9,14-15,18H2,1-3H3/q+1
InChIKeyKSBCXNLZTIZPIQ-UHFFFAOYSA-N
MW461.60 g/mol
LogP6.76
Rot. Bonds5

About (1-methylcyclopentyl) 2-(2,6-dimethyl-4-phenoxathiin-10-ium-10-ylphenoxy)acetate

(1-methylcyclopentyl) 2-(2,6-dimethyl-4-phenoxathiin-10-ium-10-ylphenoxy)acetate (PubChem CID 156684219) has the molecular formula C28H29O4S+ and a molecular weight of 461.60 g/mol. Its IUPAC name is (1-methylcyclopentyl) 2-(2,6-dimethyl-4-phenoxathiin-10-ium-10-ylphenoxy)acetate.

Molecular Properties

Compound Name(1-methylcyclopentyl) 2-(2,6-dimethyl-4-phenoxathiin-10-ium-10-ylphenoxy)acetate
PubChem CID156684219
Molecular FormulaC28H29O4S+
Molecular Weight461.60 g/mol
Exact Mass461.18
IUPAC Name(1-methylcyclopentyl) 2-(2,6-dimethyl-4-phenoxathiin-10-ium-10-ylphenoxy)acetate
SMILESCc1cc([S+]2c3ccccc3Oc3ccccc32)cc(C)c1OCC(=O)OC1(C)CCCC1
InChIInChI=1S/C28H29O4S/c1-19-16-21(17-20(2)27(19)30-18-26(29)32-28(3)14-8-9-15-28)33-24-12-6-4-10-22(24)31-23-11-5-7-13-25(23)33/h4-7,10-13,16-17H,8-9,14-15,18H2,1-3H3/q+1
InChIKeyKSBCXNLZTIZPIQ-UHFFFAOYSA-N
XLogP6.76
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.60
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1-methylcyclopentyl) 2-(2,6-dimethyl-4-phenoxathiin-10-ium-10-ylphenoxy)acetate with MolForge

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Related Compounds

tert-butyl 2-(2,6-dimethyl-4-phenoxathiin-10-ium-10-ylphenoxy)acetate
CID 140796177
2-[4-(trifluoromethyl)phenyl]propan-2-yl 2-(2,6-dimethyl-4-phenoxathiin-10-ium-10-ylphenoxy)acetate
CID 169017334
(2,6-dimethyl-4-phenoxathiin-10-ium-10-ylphenyl) 2-methylprop-2-enoate
CID 147497962
(1-ethylcyclopentyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate
CID 86712459
[4-[2-(1-methylcyclopentyl)oxy-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 59602382
(1-naphthalen-1-ylcyclopentyl) 2-[2,6-dimethyl-4-(thian-1-ium-1-yl)phenoxy]acetate
CID 169017103
[4-[2-(1-ethynylcyclopentyl)oxy-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium
CID 169051521
5-[4-[2-(2-adamantyloxy)ethoxy]-3,5-dimethylphenyl]dibenzothiophen-5-ium;(2-methyl-2-adamantyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate;10-(4-methylphenyl)phenoxathiin-10-ium;10-phenylphenoxathiin-10-ium;5-[3-(trifluoromethyl)phenyl]dibenzothiophen-5-ium
CID 157283911
[3,5-dimethyl-4-[2-(1-naphthalen-1-ylcyclopentyl)oxy-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 169017224
(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
(1-methylcyclopentyl) 2-[4-[chloro(diphenyl)-λ4-sulfanyl]phenoxy]acetate
CID 177003329

Frequently Asked Questions

What is the IUPAC name of (1-methylcyclopentyl) 2-(2,6-dimethyl-4-phenoxathiin-10-ium-10-ylphenoxy)acetate?
The IUPAC name of (1-methylcyclopentyl) 2-(2,6-dimethyl-4-phenoxathiin-10-ium-10-ylphenoxy)acetate (CID 156684219) is (1-methylcyclopentyl) 2-(2,6-dimethyl-4-phenoxathiin-10-ium-10-ylphenoxy)acetate.
What is the SMILES notation for (1-methylcyclopentyl) 2-(2,6-dimethyl-4-phenoxathiin-10-ium-10-ylphenoxy)acetate?
The canonical SMILES for (1-methylcyclopentyl) 2-(2,6-dimethyl-4-phenoxathiin-10-ium-10-ylphenoxy)acetate is Cc1cc([S+]2c3ccccc3Oc3ccccc32)cc(C)c1OCC(=O)OC1(C)CCCC1.
What is the InChIKey of (1-methylcyclopentyl) 2-(2,6-dimethyl-4-phenoxathiin-10-ium-10-ylphenoxy)acetate?
The InChIKey is KSBCXNLZTIZPIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29O4S/c1-19-16-21(17-20(2)27(19)30-18-26(29)32-28(3)14-8-9-15-28)33-24-12-6-4-10-22(24)31-23-11-5-7-13-25(23)33/h4-7,10-13,16-17H,8-9,14-15,18H2,1-3H3/q+1.
What are the key properties of (1-methylcyclopentyl) 2-(2,6-dimethyl-4-phenoxathiin-10-ium-10-ylphenoxy)acetate?
(1-methylcyclopentyl) 2-(2,6-dimethyl-4-phenoxathiin-10-ium-10-ylphenoxy)acetate has a molecular weight of 461.60 g/mol, XLogP of 6.76, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylcyclopentyl) 2-(2,6-dimethyl-4-phenoxathiin-10-ium-10-ylphenoxy)acetate is sourced from PubChem (CID 156684219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).