2-[(4-methoxyphenyl)methylidene]-1λ6,3λ6-benzodithiole 1,1,3,3-tetraoxide

C30H24O10S4 — CID 139083181

IUPAC2-[(4-methoxyphenyl)methylidene]-1λ6,3λ6-benzodithiole 1,1,3,3-tetraoxide
SMILESCOc1ccc(C=C2S(=O)(=O)c3ccccc3S2(=O)=O)cc1.COc1ccc(C=C2S(=O)(=O)c3ccccc3S2(=O)=O)cc1
InChIInChI=1S/2C15H12O5S2/c2*1-20-12-8-6-11(7-9-12)10-15-21(16,17)13-4-2-3-5-14(13)22(15,18)19/h2*2-10H,1H3
InChIKeyQALKJAGVDGYFPI-UHFFFAOYSA-N
MW672.78 g/mol
LogP4.51
Rot. Bonds4

About 2-[(4-methoxyphenyl)methylidene]-1λ6,3λ6-benzodithiole 1,1,3,3-tetraoxide

2-[(4-methoxyphenyl)methylidene]-1λ6,3λ6-benzodithiole 1,1,3,3-tetraoxide (PubChem CID 139083181) has the molecular formula C30H24O10S4 and a molecular weight of 672.78 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)methylidene]-1λ6,3λ6-benzodithiole 1,1,3,3-tetraoxide.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)methylidene]-1λ6,3λ6-benzodithiole 1,1,3,3-tetraoxide
PubChem CID139083181
Molecular FormulaC30H24O10S4
Molecular Weight672.78 g/mol
Exact Mass672.03
IUPAC Name2-[(4-methoxyphenyl)methylidene]-1λ6,3λ6-benzodithiole 1,1,3,3-tetraoxide
SMILESCOc1ccc(C=C2S(=O)(=O)c3ccccc3S2(=O)=O)cc1.COc1ccc(C=C2S(=O)(=O)c3ccccc3S2(=O)=O)cc1
InChIInChI=1S/2C15H12O5S2/c2*1-20-12-8-6-11(7-9-12)10-15-21(16,17)13-4-2-3-5-14(13)22(15,18)19/h2*2-10H,1H3
InChIKeyQALKJAGVDGYFPI-UHFFFAOYSA-N
XLogP4.51
TPSA155.02 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500672.78
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

3-[(4-methoxyphenyl)methylidene]furan-2-one
CID 20980047
(5E)-5-[(4-methoxyphenyl)methylidene]oxolan-2-one
CID 15722634
(3E)-3-[(4-methoxyphenyl)methylidene]-1,1-dioxo-2-prop-2-enyl-1λ6,2-benzothiazin-4-one
CID 17038691
4-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carbaldehyde
CID 46780459
1-methoxy-4-[2-[4-[2-[4-[2-(4-methoxyphenyl)ethenyl]phenyl]ethenyl]phenyl]ethenyl]benzene
CID 76573307
3-[(4-methoxyphenyl)methylidene]-1,1-dioxo-2-pentyl-1λ6,2-benzothiazin-4-one
CID 53399792
(3Z)-3-[(4-methoxyphenyl)methylidene]indene-1-carbaldehyde
CID 177419708
4-[(4-methoxyphenyl)methylidene]isochromene-1,3-dione
CID 3102747
2-[(4-methoxyphenyl)methylidene]thietan-3-one
CID 131881209
1-methoxy-4-(4-phenylbuta-1,3-dienyl)benzene
CID 4560156
4-methoxybenzaldehyde;toluene
CID 174462701
(2Z,5R)-2-[(4-methoxyphenyl)methylidene]-3-methyl-5-phenylcyclopent-3-en-1-one
CID 98158179

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)methylidene]-1λ6,3λ6-benzodithiole 1,1,3,3-tetraoxide?
The IUPAC name of 2-[(4-methoxyphenyl)methylidene]-1λ6,3λ6-benzodithiole 1,1,3,3-tetraoxide (CID 139083181) is 2-[(4-methoxyphenyl)methylidene]-1λ6,3λ6-benzodithiole 1,1,3,3-tetraoxide.
What is the SMILES notation for 2-[(4-methoxyphenyl)methylidene]-1λ6,3λ6-benzodithiole 1,1,3,3-tetraoxide?
The canonical SMILES for 2-[(4-methoxyphenyl)methylidene]-1λ6,3λ6-benzodithiole 1,1,3,3-tetraoxide is COc1ccc(C=C2S(=O)(=O)c3ccccc3S2(=O)=O)cc1.COc1ccc(C=C2S(=O)(=O)c3ccccc3S2(=O)=O)cc1.
What is the InChIKey of 2-[(4-methoxyphenyl)methylidene]-1λ6,3λ6-benzodithiole 1,1,3,3-tetraoxide?
The InChIKey is QALKJAGVDGYFPI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H12O5S2/c2*1-20-12-8-6-11(7-9-12)10-15-21(16,17)13-4-2-3-5-14(13)22(15,18)19/h2*2-10H,1H3.
What are the key properties of 2-[(4-methoxyphenyl)methylidene]-1λ6,3λ6-benzodithiole 1,1,3,3-tetraoxide?
2-[(4-methoxyphenyl)methylidene]-1λ6,3λ6-benzodithiole 1,1,3,3-tetraoxide has a molecular weight of 672.78 g/mol, XLogP of 4.51, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenyl)methylidene]-1λ6,3λ6-benzodithiole 1,1,3,3-tetraoxide is sourced from PubChem (CID 139083181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).