2-[4-[(4-phenylmethoxyphenyl)methoxy]phenyl]-1,3-dithiane

C24H24O2S2 — CID 19989566

IUPAC2-[4-[(4-phenylmethoxyphenyl)methoxy]phenyl]-1,3-dithiane
SMILESc1ccc(COc2ccc(COc3ccc(C4SCCCS4)cc3)cc2)cc1
InChIInChI=1S/C24H24O2S2/c1-2-5-19(6-3-1)17-25-22-11-7-20(8-12-22)18-26-23-13-9-21(10-14-23)24-27-15-4-16-28-24/h1-3,5-14,24H,4,15-18H2
InChIKeyAGYKZWNZEJVGMZ-UHFFFAOYSA-N
MW408.59 g/mol
LogP6.71
Rot. Bonds7

About 2-[4-[(4-phenylmethoxyphenyl)methoxy]phenyl]-1,3-dithiane

2-[4-[(4-phenylmethoxyphenyl)methoxy]phenyl]-1,3-dithiane (PubChem CID 19989566) has the molecular formula C24H24O2S2 and a molecular weight of 408.59 g/mol. Its IUPAC name is 2-[4-[(4-phenylmethoxyphenyl)methoxy]phenyl]-1,3-dithiane.

Molecular Properties

Compound Name2-[4-[(4-phenylmethoxyphenyl)methoxy]phenyl]-1,3-dithiane
PubChem CID19989566
Molecular FormulaC24H24O2S2
Molecular Weight408.59 g/mol
Exact Mass408.12
IUPAC Name2-[4-[(4-phenylmethoxyphenyl)methoxy]phenyl]-1,3-dithiane
SMILESc1ccc(COc2ccc(COc3ccc(C4SCCCS4)cc3)cc2)cc1
InChIInChI=1S/C24H24O2S2/c1-2-5-19(6-3-1)17-25-22-11-7-20(8-12-22)18-26-23-13-9-21(10-14-23)24-27-15-4-16-28-24/h1-3,5-14,24H,4,15-18H2
InChIKeyAGYKZWNZEJVGMZ-UHFFFAOYSA-N
XLogP6.71
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.59
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[(3-methoxyphenyl)methoxy]phenyl]-1,3-dithiolane
CID 19989635
2-[[4-(1,3-dithian-2-yl)phenoxy]methyl]-2-methyl-1,3-dithiane
CID 101433893
1-(benzylperoxymethyl)-4-[[4-[(4-phenylmethoxyphenyl)methoxy]phenyl]methoxy]benzene
CID 156694250
cis-(1R,2R)-2-(4-phenylmethoxyphenyl)cyclopropan-1-amine
CID 51888240
1-[(1S,2R)-2-bromocyclopropyl]-4-phenylmethoxybenzene
CID 130539986
1-[(2R)-2-methylcyclopropyl]-4-phenylmethoxybenzene
CID 121309338
1-[(1S)-2,2-dichlorocyclopropyl]-4-phenylmethoxybenzene
CID 125154534
N-[(4-phenylmethoxyphenyl)methyl]cyclooctanamine
CID 4723001
N-[(4-phenylmethoxyphenyl)methyl]cyclopentanimine
CID 23343854
N-[(4-phenylmethoxyphenyl)methyl]thietan-3-amine
CID 155893915
2-phenyl-1,3-dithiocane
CID 100958713
(2S)-2-(4-phenylmethoxyphenyl)azetidine;hydrochloride
CID 171196929

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-phenylmethoxyphenyl)methoxy]phenyl]-1,3-dithiane?
The IUPAC name of 2-[4-[(4-phenylmethoxyphenyl)methoxy]phenyl]-1,3-dithiane (CID 19989566) is 2-[4-[(4-phenylmethoxyphenyl)methoxy]phenyl]-1,3-dithiane.
What is the SMILES notation for 2-[4-[(4-phenylmethoxyphenyl)methoxy]phenyl]-1,3-dithiane?
The canonical SMILES for 2-[4-[(4-phenylmethoxyphenyl)methoxy]phenyl]-1,3-dithiane is c1ccc(COc2ccc(COc3ccc(C4SCCCS4)cc3)cc2)cc1.
What is the InChIKey of 2-[4-[(4-phenylmethoxyphenyl)methoxy]phenyl]-1,3-dithiane?
The InChIKey is AGYKZWNZEJVGMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24O2S2/c1-2-5-19(6-3-1)17-25-22-11-7-20(8-12-22)18-26-23-13-9-21(10-14-23)24-27-15-4-16-28-24/h1-3,5-14,24H,4,15-18H2.
What are the key properties of 2-[4-[(4-phenylmethoxyphenyl)methoxy]phenyl]-1,3-dithiane?
2-[4-[(4-phenylmethoxyphenyl)methoxy]phenyl]-1,3-dithiane has a molecular weight of 408.59 g/mol, XLogP of 6.71, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-phenylmethoxyphenyl)methoxy]phenyl]-1,3-dithiane is sourced from PubChem (CID 19989566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).