[4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 3-(2,4-dimethylphenyl)propanoate

C21H24O3S2 — CID 33081951

IUPAC[4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 3-(2,4-dimethylphenyl)propanoate
SMILESCOc1cc(C2SCCS2)ccc1OC(=O)CCc1ccc(C)cc1C
InChIInChI=1S/C21H24O3S2/c1-14-4-5-16(15(2)12-14)7-9-20(22)24-18-8-6-17(13-19(18)23-3)21-25-10-11-26-21/h4-6,8,12-13,21H,7,9-11H2,1-3H3
InChIKeyCPSKHPKGWIAYFI-UHFFFAOYSA-N
MW388.55 g/mol
LogP5.33
Rot. Bonds6

About [4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 3-(2,4-dimethylphenyl)propanoate

[4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 3-(2,4-dimethylphenyl)propanoate (PubChem CID 33081951) has the molecular formula C21H24O3S2 and a molecular weight of 388.55 g/mol. Its IUPAC name is [4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 3-(2,4-dimethylphenyl)propanoate.

Molecular Properties

Compound Name[4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 3-(2,4-dimethylphenyl)propanoate
PubChem CID33081951
Molecular FormulaC21H24O3S2
Molecular Weight388.55 g/mol
Exact Mass388.12
IUPAC Name[4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 3-(2,4-dimethylphenyl)propanoate
SMILESCOc1cc(C2SCCS2)ccc1OC(=O)CCc1ccc(C)cc1C
InChIInChI=1S/C21H24O3S2/c1-14-4-5-16(15(2)12-14)7-9-20(22)24-18-8-6-17(13-19(18)23-3)21-25-10-11-26-21/h4-6,8,12-13,21H,7,9-11H2,1-3H3
InChIKeyCPSKHPKGWIAYFI-UHFFFAOYSA-N
XLogP5.33
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.55
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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] 3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 16600759
[4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 2-(4-chloro-2,6-dimethylphenoxy)acetate
CID 16561334
[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-oxo-1,3-benzoxazol-3-yl)propanoate
CID 27990157
2-[4-(1,3-dithiolan-2-yl)-2-methoxyphenoxy]-N-(2-methylpropyl)acetamide
CID 7706642
(2-methoxy-4-methylphenyl) 3-aminopropanoate
CID 94256158
1-[3-[[4-(1,3-dithiolan-2-yl)-2-methoxyphenoxy]methyl]-4-methoxyphenyl]ethanone
CID 7706623
(2-chloro-4-cyanophenyl) 3-(2,4-dimethylphenyl)propanoate
CID 18225853
2-[4-(1,3-dithiolan-2-yl)-2-methoxyphenoxy]-N-[2-(3-methylphenoxy)ethyl]acetamide
CID 9371764
(4-ethyl-2-methoxyphenyl) 3-(4-methylphenyl)propanoate
CID 176892680
N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-(2,4-dimethylphenyl)propanamide
CID 36937319
[4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 7997515

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 3-(2,4-dimethylphenyl)propanoate?
The IUPAC name of [4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 3-(2,4-dimethylphenyl)propanoate (CID 33081951) is [4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 3-(2,4-dimethylphenyl)propanoate.
What is the SMILES notation for [4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 3-(2,4-dimethylphenyl)propanoate?
The canonical SMILES for [4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 3-(2,4-dimethylphenyl)propanoate is COc1cc(C2SCCS2)ccc1OC(=O)CCc1ccc(C)cc1C.
What is the InChIKey of [4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 3-(2,4-dimethylphenyl)propanoate?
The InChIKey is CPSKHPKGWIAYFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O3S2/c1-14-4-5-16(15(2)12-14)7-9-20(22)24-18-8-6-17(13-19(18)23-3)21-25-10-11-26-21/h4-6,8,12-13,21H,7,9-11H2,1-3H3.
What are the key properties of [4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 3-(2,4-dimethylphenyl)propanoate?
[4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 3-(2,4-dimethylphenyl)propanoate has a molecular weight of 388.55 g/mol, XLogP of 5.33, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 3-(2,4-dimethylphenyl)propanoate is sourced from PubChem (CID 33081951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).