4-[3-(6-bromonaphthalen-2-yl)sulfanylphenyl]-4-methoxyoxane

C22H21BrO2S — CID 19764786

IUPAC4-[3-(6-bromonaphthalen-2-yl)sulfanylphenyl]-4-methoxyoxane
SMILESCOC1(c2cccc(Sc3ccc4cc(Br)ccc4c3)c2)CCOCC1
InChIInChI=1S/C22H21BrO2S/c1-24-22(9-11-25-12-10-22)18-3-2-4-20(15-18)26-21-8-6-16-13-19(23)7-5-17(16)14-21/h2-8,13-15H,9-12H2,1H3
InChIKeyMYQDOIRPDGKIKS-UHFFFAOYSA-N
MW429.38 g/mol
LogP6.41
Rot. Bonds4

About 4-[3-(6-bromonaphthalen-2-yl)sulfanylphenyl]-4-methoxyoxane

4-[3-(6-bromonaphthalen-2-yl)sulfanylphenyl]-4-methoxyoxane (PubChem CID 19764786) has the molecular formula C22H21BrO2S and a molecular weight of 429.38 g/mol. Its IUPAC name is 4-[3-(6-bromonaphthalen-2-yl)sulfanylphenyl]-4-methoxyoxane.

Molecular Properties

Compound Name4-[3-(6-bromonaphthalen-2-yl)sulfanylphenyl]-4-methoxyoxane
PubChem CID19764786
Molecular FormulaC22H21BrO2S
Molecular Weight429.38 g/mol
Exact Mass428.04
IUPAC Name4-[3-(6-bromonaphthalen-2-yl)sulfanylphenyl]-4-methoxyoxane
SMILESCOC1(c2cccc(Sc3ccc4cc(Br)ccc4c3)c2)CCOCC1
InChIInChI=1S/C22H21BrO2S/c1-24-22(9-11-25-12-10-22)18-3-2-4-20(15-18)26-21-8-6-16-13-19(23)7-5-17(16)14-21/h2-8,13-15H,9-12H2,1H3
InChIKeyMYQDOIRPDGKIKS-UHFFFAOYSA-N
XLogP6.41
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.38
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(6-bromonaphthalen-2-yl)sulfanylphenyl]-4-methoxyoxane?
The IUPAC name of 4-[3-(6-bromonaphthalen-2-yl)sulfanylphenyl]-4-methoxyoxane (CID 19764786) is 4-[3-(6-bromonaphthalen-2-yl)sulfanylphenyl]-4-methoxyoxane.
What is the SMILES notation for 4-[3-(6-bromonaphthalen-2-yl)sulfanylphenyl]-4-methoxyoxane?
The canonical SMILES for 4-[3-(6-bromonaphthalen-2-yl)sulfanylphenyl]-4-methoxyoxane is COC1(c2cccc(Sc3ccc4cc(Br)ccc4c3)c2)CCOCC1.
What is the InChIKey of 4-[3-(6-bromonaphthalen-2-yl)sulfanylphenyl]-4-methoxyoxane?
The InChIKey is MYQDOIRPDGKIKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrO2S/c1-24-22(9-11-25-12-10-22)18-3-2-4-20(15-18)26-21-8-6-16-13-19(23)7-5-17(16)14-21/h2-8,13-15H,9-12H2,1H3.
What are the key properties of 4-[3-(6-bromonaphthalen-2-yl)sulfanylphenyl]-4-methoxyoxane?
4-[3-(6-bromonaphthalen-2-yl)sulfanylphenyl]-4-methoxyoxane has a molecular weight of 429.38 g/mol, XLogP of 6.41, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(6-bromonaphthalen-2-yl)sulfanylphenyl]-4-methoxyoxane is sourced from PubChem (CID 19764786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).