(2-methyl-1-propan-2-yloxypropyl) 2-[4-[2-(thiolan-1-ium-1-yl)acetyl]phenoxy]acetate

C21H31O5S+ — CID 140699171

IUPAC(2-methyl-1-propan-2-yloxypropyl) 2-[4-[2-(thiolan-1-ium-1-yl)acetyl]phenoxy]acetate
SMILESCC(C)OC(OC(=O)COc1ccc(C(=O)C[S+]2CCCC2)cc1)C(C)C
InChIInChI=1S/C21H31O5S/c1-15(2)21(25-16(3)4)26-20(23)13-24-18-9-7-17(8-10-18)19(22)14-27-11-5-6-12-27/h7-10,15-16,21H,5-6,11-14H2,1-4H3/q+1
InChIKeyLHAZFESKWDMUPU-UHFFFAOYSA-N
MW395.54 g/mol
LogP3.61
Rot. Bonds10

About (2-methyl-1-propan-2-yloxypropyl) 2-[4-[2-(thiolan-1-ium-1-yl)acetyl]phenoxy]acetate

(2-methyl-1-propan-2-yloxypropyl) 2-[4-[2-(thiolan-1-ium-1-yl)acetyl]phenoxy]acetate (PubChem CID 140699171) has the molecular formula C21H31O5S+ and a molecular weight of 395.54 g/mol. Its IUPAC name is (2-methyl-1-propan-2-yloxypropyl) 2-[4-[2-(thiolan-1-ium-1-yl)acetyl]phenoxy]acetate.

Molecular Properties

Compound Name(2-methyl-1-propan-2-yloxypropyl) 2-[4-[2-(thiolan-1-ium-1-yl)acetyl]phenoxy]acetate
PubChem CID140699171
Molecular FormulaC21H31O5S+
Molecular Weight395.54 g/mol
Exact Mass395.19
IUPAC Name(2-methyl-1-propan-2-yloxypropyl) 2-[4-[2-(thiolan-1-ium-1-yl)acetyl]phenoxy]acetate
SMILESCC(C)OC(OC(=O)COc1ccc(C(=O)C[S+]2CCCC2)cc1)C(C)C
InChIInChI=1S/C21H31O5S/c1-15(2)21(25-16(3)4)26-20(23)13-24-18-9-7-17(8-10-18)19(22)14-27-11-5-6-12-27/h7-10,15-16,21H,5-6,11-14H2,1-4H3/q+1
InChIKeyLHAZFESKWDMUPU-UHFFFAOYSA-N
XLogP3.61
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.54
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[4-[2-ethoxy-3,3,3-trifluoro-2-(trifluoromethyl)propoxy]phenyl]-2-(1,4-oxathian-4-ium-4-yl)ethanone
CID 160837872
(1-oxo-1-phenylpropan-2-yl) 2-(4-propanoylphenoxy)acetate
CID 55318248
propan-2-yl 2-phenoxyacetate
CID 11367560
3-methylbutyl 2-(4-propanoylphenoxy)acetate
CID 86914486
2-[4-[2-(thian-1-ium-1-yl)acetyl]phenoxy]ethyl N-(trifluoromethylsulfonyl)sulfamate
CID 140753353
propan-2-yl 2-(4-formylphenoxy)acetate
CID 23274286
propan-2-yl 2-(4-phenylphenoxy)acetate
CID 2791913
[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 2-(4-propanoylphenoxy)acetate
CID 9326463
1-pyrrolidin-1-ylpropan-2-yl 2-(4-methoxyphenoxy)acetate
CID 3781390
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(4-propanoylphenoxy)acetate
CID 7855111
1-piperidin-1-ylpropan-2-yl 2-(4-fluorophenoxy)acetate
CID 2928612
[1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-phenoxyacetate
CID 4065981

Frequently Asked Questions

What is the IUPAC name of (2-methyl-1-propan-2-yloxypropyl) 2-[4-[2-(thiolan-1-ium-1-yl)acetyl]phenoxy]acetate?
The IUPAC name of (2-methyl-1-propan-2-yloxypropyl) 2-[4-[2-(thiolan-1-ium-1-yl)acetyl]phenoxy]acetate (CID 140699171) is (2-methyl-1-propan-2-yloxypropyl) 2-[4-[2-(thiolan-1-ium-1-yl)acetyl]phenoxy]acetate.
What is the SMILES notation for (2-methyl-1-propan-2-yloxypropyl) 2-[4-[2-(thiolan-1-ium-1-yl)acetyl]phenoxy]acetate?
The canonical SMILES for (2-methyl-1-propan-2-yloxypropyl) 2-[4-[2-(thiolan-1-ium-1-yl)acetyl]phenoxy]acetate is CC(C)OC(OC(=O)COc1ccc(C(=O)C[S+]2CCCC2)cc1)C(C)C.
What is the InChIKey of (2-methyl-1-propan-2-yloxypropyl) 2-[4-[2-(thiolan-1-ium-1-yl)acetyl]phenoxy]acetate?
The InChIKey is LHAZFESKWDMUPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31O5S/c1-15(2)21(25-16(3)4)26-20(23)13-24-18-9-7-17(8-10-18)19(22)14-27-11-5-6-12-27/h7-10,15-16,21H,5-6,11-14H2,1-4H3/q+1.
What are the key properties of (2-methyl-1-propan-2-yloxypropyl) 2-[4-[2-(thiolan-1-ium-1-yl)acetyl]phenoxy]acetate?
(2-methyl-1-propan-2-yloxypropyl) 2-[4-[2-(thiolan-1-ium-1-yl)acetyl]phenoxy]acetate has a molecular weight of 395.54 g/mol, XLogP of 3.61, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-1-propan-2-yloxypropyl) 2-[4-[2-(thiolan-1-ium-1-yl)acetyl]phenoxy]acetate is sourced from PubChem (CID 140699171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).