[4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 2-(4-chloro-2,6-dimethylphenoxy)acetate

C20H21ClO4S2 — CID 16561334

IUPAC[4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 2-(4-chloro-2,6-dimethylphenoxy)acetate
SMILESCOc1cc(C2SCCS2)ccc1OC(=O)COc1c(C)cc(Cl)cc1C
InChIInChI=1S/C20H21ClO4S2/c1-12-8-15(21)9-13(2)19(12)24-11-18(22)25-16-5-4-14(10-17(16)23-3)20-26-6-7-27-20/h4-5,8-10,20H,6-7,11H2,1-3H3
InChIKeySZUIVIXWEBPYBN-UHFFFAOYSA-N
MW424.97 g/mol
LogP5.43
Rot. Bonds6

About [4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 2-(4-chloro-2,6-dimethylphenoxy)acetate

[4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 2-(4-chloro-2,6-dimethylphenoxy)acetate (PubChem CID 16561334) has the molecular formula C20H21ClO4S2 and a molecular weight of 424.97 g/mol. Its IUPAC name is [4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 2-(4-chloro-2,6-dimethylphenoxy)acetate.

Molecular Properties

Compound Name[4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 2-(4-chloro-2,6-dimethylphenoxy)acetate
PubChem CID16561334
Molecular FormulaC20H21ClO4S2
Molecular Weight424.97 g/mol
Exact Mass424.06
IUPAC Name[4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 2-(4-chloro-2,6-dimethylphenoxy)acetate
SMILESCOc1cc(C2SCCS2)ccc1OC(=O)COc1c(C)cc(Cl)cc1C
InChIInChI=1S/C20H21ClO4S2/c1-12-8-15(21)9-13(2)19(12)24-11-18(22)25-16-5-4-14(10-17(16)23-3)20-26-6-7-27-20/h4-5,8-10,20H,6-7,11H2,1-3H3
InChIKeySZUIVIXWEBPYBN-UHFFFAOYSA-N
XLogP5.43
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.97
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate
CID 18279098
[4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 3-(2,4-dimethylphenyl)propanoate
CID 33081951
2-[4-(1,3-dithiolan-2-yl)-2-methoxyphenoxy]-N-(2-methylpropyl)acetamide
CID 7706642
1-[3-[[4-(1,3-dithiolan-2-yl)-2-methoxyphenoxy]methyl]-4-methoxyphenyl]ethanone
CID 7706623
N-[(4-chlorophenyl)methyl]-2-[4-(1,3-dithiolan-2-yl)-2-methoxyphenoxy]propanamide
CID 24511951
methyl 4-[[4-(1,3-dithiolan-2-yl)-2-methoxyphenoxy]methyl]benzoate
CID 7706301
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(1,3-dithiolan-2-yl)-2-methoxyphenoxy]acetamide
CID 7706594
[4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
CID 16561325
methyl 5-[2-[4-(1,3-dithiolan-2-yl)-2-methoxyphenoxy]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 26216165
[4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 6-(trifluoromethyl)pyridine-3-carboxylate
CID 22110365
N-(3-cyanophenyl)-2-[4-(1,3-dithiolan-2-yl)-2-methoxyphenoxy]acetamide
CID 7706398
2-[4-(1,3-dithiolan-2-yl)-2-methoxyphenoxy]-N-[2-(3-methylphenoxy)ethyl]acetamide
CID 9371764

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 2-(4-chloro-2,6-dimethylphenoxy)acetate?
The IUPAC name of [4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 2-(4-chloro-2,6-dimethylphenoxy)acetate (CID 16561334) is [4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 2-(4-chloro-2,6-dimethylphenoxy)acetate.
What is the SMILES notation for [4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 2-(4-chloro-2,6-dimethylphenoxy)acetate?
The canonical SMILES for [4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 2-(4-chloro-2,6-dimethylphenoxy)acetate is COc1cc(C2SCCS2)ccc1OC(=O)COc1c(C)cc(Cl)cc1C.
What is the InChIKey of [4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 2-(4-chloro-2,6-dimethylphenoxy)acetate?
The InChIKey is SZUIVIXWEBPYBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClO4S2/c1-12-8-15(21)9-13(2)19(12)24-11-18(22)25-16-5-4-14(10-17(16)23-3)20-26-6-7-27-20/h4-5,8-10,20H,6-7,11H2,1-3H3.
What are the key properties of [4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 2-(4-chloro-2,6-dimethylphenoxy)acetate?
[4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 2-(4-chloro-2,6-dimethylphenoxy)acetate has a molecular weight of 424.97 g/mol, XLogP of 5.43, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 2-(4-chloro-2,6-dimethylphenoxy)acetate is sourced from PubChem (CID 16561334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).