2-[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]-1,3-dithiolane

C21H20O2S2 — CID 4842992

IUPAC2-[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]-1,3-dithiolane
SMILESCOc1cc(C2SCCS2)ccc1OCc1cccc2ccccc12
InChIInChI=1S/C21H20O2S2/c1-22-20-13-16(21-24-11-12-25-21)9-10-19(20)23-14-17-7-4-6-15-5-2-3-8-18(15)17/h2-10,13,21H,11-12,14H2,1H3
InChIKeyXUUOEJMLVLNESK-UHFFFAOYSA-N
MW368.52 g/mol
LogP5.91
Rot. Bonds5

About 2-[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]-1,3-dithiolane

2-[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]-1,3-dithiolane (PubChem CID 4842992) has the molecular formula C21H20O2S2 and a molecular weight of 368.52 g/mol. Its IUPAC name is 2-[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]-1,3-dithiolane.

Molecular Properties

Compound Name2-[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]-1,3-dithiolane
PubChem CID4842992
Molecular FormulaC21H20O2S2
Molecular Weight368.52 g/mol
Exact Mass368.09
IUPAC Name2-[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]-1,3-dithiolane
SMILESCOc1cc(C2SCCS2)ccc1OCc1cccc2ccccc12
InChIInChI=1S/C21H20O2S2/c1-22-20-13-16(21-24-11-12-25-21)9-10-19(20)23-14-17-7-4-6-15-5-2-3-8-18(15)17/h2-10,13,21H,11-12,14H2,1H3
InChIKeyXUUOEJMLVLNESK-UHFFFAOYSA-N
XLogP5.91
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.52
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[(4-bromo-2,5-dimethoxyphenyl)methoxy]-3-methoxyphenyl]-1,3-dithiolane
CID 16606113
1-[3-[[4-(1,3-dithiolan-2-yl)-2-methoxyphenoxy]methyl]-4-methoxyphenyl]ethanone
CID 7706623
methyl 4-[[4-(1,3-dithiolan-2-yl)-2-methoxyphenoxy]methyl]benzoate
CID 7706301
5-[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]-2H-tetrazole
CID 132591862
4-methoxy-3-(naphthalen-1-ylmethoxy)benzoic acid
CID 20986648
4-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylamino]-4-oxobutanoic acid
CID 22680860
methyl (4R)-6-(4-chlorophenyl)-4-[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 124541468
N-[(4-chlorophenyl)methyl]-2-[4-(1,3-dithiolan-2-yl)-2-methoxyphenoxy]propanamide
CID 24511951
1-[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]-N-(4-morpholin-4-ylphenyl)methanimine
CID 1275998
[4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 2-(4-chloro-2,6-dimethylphenoxy)acetate
CID 16561334
(1S)-1-[2-(naphthalen-1-ylmethoxy)phenyl]ethanol
CID 78933829
2-[4-(1,3-dithiolan-2-yl)-2-methoxyphenoxy]-N-(2-methylpropyl)acetamide
CID 7706642

Frequently Asked Questions

What is the IUPAC name of 2-[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]-1,3-dithiolane?
The IUPAC name of 2-[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]-1,3-dithiolane (CID 4842992) is 2-[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]-1,3-dithiolane.
What is the SMILES notation for 2-[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]-1,3-dithiolane?
The canonical SMILES for 2-[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]-1,3-dithiolane is COc1cc(C2SCCS2)ccc1OCc1cccc2ccccc12.
What is the InChIKey of 2-[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]-1,3-dithiolane?
The InChIKey is XUUOEJMLVLNESK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O2S2/c1-22-20-13-16(21-24-11-12-25-21)9-10-19(20)23-14-17-7-4-6-15-5-2-3-8-18(15)17/h2-10,13,21H,11-12,14H2,1H3.
What are the key properties of 2-[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]-1,3-dithiolane?
2-[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]-1,3-dithiolane has a molecular weight of 368.52 g/mol, XLogP of 5.91, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]-1,3-dithiolane is sourced from PubChem (CID 4842992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).