1-[3-[[4-(1,3-dithiolan-2-yl)-2-methoxyphenoxy]methyl]-4-methoxyphenyl]ethanone

C20H22O4S2 — CID 7706623

IUPAC1-[3-[[4-(1,3-dithiolan-2-yl)-2-methoxyphenoxy]methyl]-4-methoxyphenyl]ethanone
SMILESCOc1ccc(C(C)=O)cc1COc1ccc(C2SCCS2)cc1OC
InChIInChI=1S/C20H22O4S2/c1-13(21)14-4-6-17(22-2)16(10-14)12-24-18-7-5-15(11-19(18)23-3)20-25-8-9-26-20/h4-7,10-11,20H,8-9,12H2,1-3H3
InChIKeyZSORZGJXVXYHCX-UHFFFAOYSA-N
MW390.53 g/mol
LogP4.96
Rot. Bonds7

About 1-[3-[[4-(1,3-dithiolan-2-yl)-2-methoxyphenoxy]methyl]-4-methoxyphenyl]ethanone

1-[3-[[4-(1,3-dithiolan-2-yl)-2-methoxyphenoxy]methyl]-4-methoxyphenyl]ethanone (PubChem CID 7706623) has the molecular formula C20H22O4S2 and a molecular weight of 390.53 g/mol. Its IUPAC name is 1-[3-[[4-(1,3-dithiolan-2-yl)-2-methoxyphenoxy]methyl]-4-methoxyphenyl]ethanone.

Molecular Properties

Compound Name1-[3-[[4-(1,3-dithiolan-2-yl)-2-methoxyphenoxy]methyl]-4-methoxyphenyl]ethanone
PubChem CID7706623
Molecular FormulaC20H22O4S2
Molecular Weight390.53 g/mol
Exact Mass390.10
IUPAC Name1-[3-[[4-(1,3-dithiolan-2-yl)-2-methoxyphenoxy]methyl]-4-methoxyphenyl]ethanone
SMILESCOc1ccc(C(C)=O)cc1COc1ccc(C2SCCS2)cc1OC
InChIInChI=1S/C20H22O4S2/c1-13(21)14-4-6-17(22-2)16(10-14)12-24-18-7-5-15(11-19(18)23-3)20-25-8-9-26-20/h4-7,10-11,20H,8-9,12H2,1-3H3
InChIKeyZSORZGJXVXYHCX-UHFFFAOYSA-N
XLogP4.96
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.53
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-[[4-(1,3-dithiolan-2-yl)-2-methoxyphenoxy]methyl]benzoate
CID 7706301
2-[4-[(4-bromo-2,5-dimethoxyphenyl)methoxy]-3-methoxyphenyl]-1,3-dithiolane
CID 16606113
2-[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]-1,3-dithiolane
CID 4842992
1-[3-[(3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]ethanone
CID 43414176
2-[4-(1,3-dithiolan-2-yl)-2-methoxyphenoxy]-N-(2-methylpropyl)acetamide
CID 7706642
[4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 2-(4-chloro-2,6-dimethylphenoxy)acetate
CID 16561334
1-[3-[(2-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]ethanone
CID 60627011
1-[3-[(2-chloro-5-methylphenoxy)methyl]-4-methoxyphenyl]ethanone
CID 60627244
1-[3-(hydroxymethyl)-4-methoxyphenyl]ethanone
CID 4689851
2-(5-acetyl-2-methoxyphenyl)acetic acid
CID 2535148
1-[3-[(5-bromo-2-fluorophenoxy)methyl]-4-methoxyphenyl]ethanone
CID 115918445
methyl 2-[(5-acetyl-2-methoxyphenyl)methoxy]-4-methoxybenzoate
CID 7705078

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[4-(1,3-dithiolan-2-yl)-2-methoxyphenoxy]methyl]-4-methoxyphenyl]ethanone?
The IUPAC name of 1-[3-[[4-(1,3-dithiolan-2-yl)-2-methoxyphenoxy]methyl]-4-methoxyphenyl]ethanone (CID 7706623) is 1-[3-[[4-(1,3-dithiolan-2-yl)-2-methoxyphenoxy]methyl]-4-methoxyphenyl]ethanone.
What is the SMILES notation for 1-[3-[[4-(1,3-dithiolan-2-yl)-2-methoxyphenoxy]methyl]-4-methoxyphenyl]ethanone?
The canonical SMILES for 1-[3-[[4-(1,3-dithiolan-2-yl)-2-methoxyphenoxy]methyl]-4-methoxyphenyl]ethanone is COc1ccc(C(C)=O)cc1COc1ccc(C2SCCS2)cc1OC.
What is the InChIKey of 1-[3-[[4-(1,3-dithiolan-2-yl)-2-methoxyphenoxy]methyl]-4-methoxyphenyl]ethanone?
The InChIKey is ZSORZGJXVXYHCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O4S2/c1-13(21)14-4-6-17(22-2)16(10-14)12-24-18-7-5-15(11-19(18)23-3)20-25-8-9-26-20/h4-7,10-11,20H,8-9,12H2,1-3H3.
What are the key properties of 1-[3-[[4-(1,3-dithiolan-2-yl)-2-methoxyphenoxy]methyl]-4-methoxyphenyl]ethanone?
1-[3-[[4-(1,3-dithiolan-2-yl)-2-methoxyphenoxy]methyl]-4-methoxyphenyl]ethanone has a molecular weight of 390.53 g/mol, XLogP of 4.96, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[4-(1,3-dithiolan-2-yl)-2-methoxyphenoxy]methyl]-4-methoxyphenyl]ethanone is sourced from PubChem (CID 7706623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).