5-[[3-[[3-(1,3-benzodioxol-5-ylmethoxy)phenyl]disulfanyl]phenoxy]methyl]-1,3-benzodioxole

C28H22O6S2 — CID 155776373

IUPAC5-[[3-[[3-(1,3-benzodioxol-5-ylmethoxy)phenyl]disulfanyl]phenoxy]methyl]-1,3-benzodioxole
SMILESc1cc(OCc2ccc3c(c2)OCO3)cc(SSc2cccc(OCc3ccc4c(c3)OCO4)c2)c1
InChIInChI=1S/C28H22O6S2/c1-3-21(29-15-19-7-9-25-27(11-19)33-17-31-25)13-23(5-1)35-36-24-6-2-4-22(14-24)30-16-20-8-10-26-28(12-20)34-18-32-26/h1-14H,15-18H2
InChIKeyUOWSTVHJIZMMBL-UHFFFAOYSA-N
MW518.61 g/mol
LogP7.10
Rot. Bonds9

About 5-[[3-[[3-(1,3-benzodioxol-5-ylmethoxy)phenyl]disulfanyl]phenoxy]methyl]-1,3-benzodioxole

5-[[3-[[3-(1,3-benzodioxol-5-ylmethoxy)phenyl]disulfanyl]phenoxy]methyl]-1,3-benzodioxole (PubChem CID 155776373) has the molecular formula C28H22O6S2 and a molecular weight of 518.61 g/mol. Its IUPAC name is 5-[[3-[[3-(1,3-benzodioxol-5-ylmethoxy)phenyl]disulfanyl]phenoxy]methyl]-1,3-benzodioxole.

Molecular Properties

Compound Name5-[[3-[[3-(1,3-benzodioxol-5-ylmethoxy)phenyl]disulfanyl]phenoxy]methyl]-1,3-benzodioxole
PubChem CID155776373
Molecular FormulaC28H22O6S2
Molecular Weight518.61 g/mol
Exact Mass518.09
IUPAC Name5-[[3-[[3-(1,3-benzodioxol-5-ylmethoxy)phenyl]disulfanyl]phenoxy]methyl]-1,3-benzodioxole
SMILESc1cc(OCc2ccc3c(c2)OCO3)cc(SSc2cccc(OCc3ccc4c(c3)OCO4)c2)c1
InChIInChI=1S/C28H22O6S2/c1-3-21(29-15-19-7-9-25-27(11-19)33-17-31-25)13-23(5-1)35-36-24-6-2-4-22(14-24)30-16-20-8-10-26-28(12-20)34-18-32-26/h1-14H,15-18H2
InChIKeyUOWSTVHJIZMMBL-UHFFFAOYSA-N
XLogP7.10
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.61
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-[[3-[[3-(1,3-benzodioxol-5-ylmethoxy)phenyl]disulfanyl]phenoxy]methyl]-1,3-benzodioxole with MolForge

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Related Compounds

3-(1,3-benzodioxol-5-ylmethoxy)benzenethiol
CID 146183968
cesium 5-[[3-[[(4R)-4-methyl-2,3,4,5-tetrahydrofuran-5-id-2-yl]sulfanyl]phenoxy]methyl]-1,3-benzodioxole
CID 155795521
4-(1,3-benzodioxol-5-ylmethoxy)pyridin-2-amine
CID 113368057
O-(1,3-benzodioxol-5-ylmethyl)hydroxylamine
CID 22419624
2-(1,3-benzodioxol-5-ylmethoxy)aniline
CID 11791381
1,3-benzodioxol-5-ylmethyl cyanate
CID 71424402
1-[4-(1,3-benzodioxol-5-ylmethoxy)-2-pyridinyl]-N-methylmethanamine
CID 62292141
N-(1,3-benzodioxol-5-ylmethyl)-1-(3-ethoxyphenyl)methanamine;hydrochloride
CID 17291871
N-(1,3-benzodioxol-5-ylmethyl)-1-(4-phenylmethoxyphenyl)methanamine;hydrochloride
CID 17291782
1-[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]-N-methylethanamine
CID 43285127
N'-[3-[(4-fluorophenyl)methoxy]benzoyl]-1,3-benzodioxole-5-carbohydrazide
CID 34257431
5-(difluoromethoxymethyl)-1,3-benzodioxole
CID 162716617

Frequently Asked Questions

What is the IUPAC name of 5-[[3-[[3-(1,3-benzodioxol-5-ylmethoxy)phenyl]disulfanyl]phenoxy]methyl]-1,3-benzodioxole?
The IUPAC name of 5-[[3-[[3-(1,3-benzodioxol-5-ylmethoxy)phenyl]disulfanyl]phenoxy]methyl]-1,3-benzodioxole (CID 155776373) is 5-[[3-[[3-(1,3-benzodioxol-5-ylmethoxy)phenyl]disulfanyl]phenoxy]methyl]-1,3-benzodioxole.
What is the SMILES notation for 5-[[3-[[3-(1,3-benzodioxol-5-ylmethoxy)phenyl]disulfanyl]phenoxy]methyl]-1,3-benzodioxole?
The canonical SMILES for 5-[[3-[[3-(1,3-benzodioxol-5-ylmethoxy)phenyl]disulfanyl]phenoxy]methyl]-1,3-benzodioxole is c1cc(OCc2ccc3c(c2)OCO3)cc(SSc2cccc(OCc3ccc4c(c3)OCO4)c2)c1.
What is the InChIKey of 5-[[3-[[3-(1,3-benzodioxol-5-ylmethoxy)phenyl]disulfanyl]phenoxy]methyl]-1,3-benzodioxole?
The InChIKey is UOWSTVHJIZMMBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22O6S2/c1-3-21(29-15-19-7-9-25-27(11-19)33-17-31-25)13-23(5-1)35-36-24-6-2-4-22(14-24)30-16-20-8-10-26-28(12-20)34-18-32-26/h1-14H,15-18H2.
What are the key properties of 5-[[3-[[3-(1,3-benzodioxol-5-ylmethoxy)phenyl]disulfanyl]phenoxy]methyl]-1,3-benzodioxole?
5-[[3-[[3-(1,3-benzodioxol-5-ylmethoxy)phenyl]disulfanyl]phenoxy]methyl]-1,3-benzodioxole has a molecular weight of 518.61 g/mol, XLogP of 7.10, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-[[3-(1,3-benzodioxol-5-ylmethoxy)phenyl]disulfanyl]phenoxy]methyl]-1,3-benzodioxole is sourced from PubChem (CID 155776373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).