1,3-difluorobenzene;N,N'-dimethylmethanimidamide;[(3Z)-penta-1,3-dien-2-yl]sulfinylbenzene

C20H24F2N2OS — CID 142186632

IUPAC1,3-difluorobenzene;N,N'-dimethylmethanimidamide;[(3Z)-penta-1,3-dien-2-yl]sulfinylbenzene
SMILESC/N=C/NC.C=C(/C=C\C)S(=O)c1ccccc1.Fc1cccc(F)c1
InChIInChI=1S/C11H12OS.C6H4F2.C3H8N2/c1-3-7-10(2)13(12)11-8-5-4-6-9-11;7-5-2-1-3-6(8)4-5;1-4-3-5-2/h3-9H,2H2,1H3;1-4H;3H,1-2H3,(H,4,5)/b7-3-;;
InChIKeyATLUNPRNMLHTBK-NAMRTZQUSA-N
MW378.49 g/mol
LogP4.71
Rot. Bonds4

About 1,3-difluorobenzene;N,N'-dimethylmethanimidamide;[(3Z)-penta-1,3-dien-2-yl]sulfinylbenzene

1,3-difluorobenzene;N,N'-dimethylmethanimidamide;[(3Z)-penta-1,3-dien-2-yl]sulfinylbenzene (PubChem CID 142186632) has the molecular formula C20H24F2N2OS and a molecular weight of 378.49 g/mol. Its IUPAC name is 1,3-difluorobenzene;N,N'-dimethylmethanimidamide;[(3Z)-penta-1,3-dien-2-yl]sulfinylbenzene.

Molecular Properties

Compound Name1,3-difluorobenzene;N,N'-dimethylmethanimidamide;[(3Z)-penta-1,3-dien-2-yl]sulfinylbenzene
PubChem CID142186632
Molecular FormulaC20H24F2N2OS
Molecular Weight378.49 g/mol
Exact Mass378.16
IUPAC Name1,3-difluorobenzene;N,N'-dimethylmethanimidamide;[(3Z)-penta-1,3-dien-2-yl]sulfinylbenzene
SMILESC/N=C/NC.C=C(/C=C\C)S(=O)c1ccccc1.Fc1cccc(F)c1
InChIInChI=1S/C11H12OS.C6H4F2.C3H8N2/c1-3-7-10(2)13(12)11-8-5-4-6-9-11;7-5-2-1-3-6(8)4-5;1-4-3-5-2/h3-9H,2H2,1H3;1-4H;3H,1-2H3,(H,4,5)/b7-3-;;
InChIKeyATLUNPRNMLHTBK-NAMRTZQUSA-N
XLogP4.71
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.49
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

[(3E)-octa-1,3-dien-2-yl]sulfinylbenzene
CID 46928436
acetaldehyde;1,3-difluorobenzene
CID 160854263
1-(benzenesulfinyl)ethenylsulfinylbenzene
CID 19348887
1,3-difluorobenzene;methanol
CID 144994633
1-fluoro-3-(3-methylidenehex-4-en-1-ynyl)benzene
CID 123702616
1-methylsulfinyl-3-[(3Z)-penta-1,3-dien-2-yl]benzene
CID 143385474
(Z)-2-(benzenesulfinyl)but-2-enoic acid
CID 15506223
1,3-difluorobenzene;formic acid
CID 158586074
fluorobenzene;N-propan-2-ylidenehydroxylamine
CID 174410539
fluorobenzene;prop-1-ene
CID 18357463
3-[(3-fluorophenyl)sulfinylmethyl]pentan-3-ol
CID 114497118
1,3-difluorobenzene;hex-2-enoic acid
CID 159871894

Frequently Asked Questions

What is the IUPAC name of 1,3-difluorobenzene;N,N'-dimethylmethanimidamide;[(3Z)-penta-1,3-dien-2-yl]sulfinylbenzene?
The IUPAC name of 1,3-difluorobenzene;N,N'-dimethylmethanimidamide;[(3Z)-penta-1,3-dien-2-yl]sulfinylbenzene (CID 142186632) is 1,3-difluorobenzene;N,N'-dimethylmethanimidamide;[(3Z)-penta-1,3-dien-2-yl]sulfinylbenzene.
What is the SMILES notation for 1,3-difluorobenzene;N,N'-dimethylmethanimidamide;[(3Z)-penta-1,3-dien-2-yl]sulfinylbenzene?
The canonical SMILES for 1,3-difluorobenzene;N,N'-dimethylmethanimidamide;[(3Z)-penta-1,3-dien-2-yl]sulfinylbenzene is C/N=C/NC.C=C(/C=C\C)S(=O)c1ccccc1.Fc1cccc(F)c1.
What is the InChIKey of 1,3-difluorobenzene;N,N'-dimethylmethanimidamide;[(3Z)-penta-1,3-dien-2-yl]sulfinylbenzene?
The InChIKey is ATLUNPRNMLHTBK-NAMRTZQUSA-N. The full InChI is InChI=1S/C11H12OS.C6H4F2.C3H8N2/c1-3-7-10(2)13(12)11-8-5-4-6-9-11;7-5-2-1-3-6(8)4-5;1-4-3-5-2/h3-9H,2H2,1H3;1-4H;3H,1-2H3,(H,4,5)/b7-3-;;.
What are the key properties of 1,3-difluorobenzene;N,N'-dimethylmethanimidamide;[(3Z)-penta-1,3-dien-2-yl]sulfinylbenzene?
1,3-difluorobenzene;N,N'-dimethylmethanimidamide;[(3Z)-penta-1,3-dien-2-yl]sulfinylbenzene has a molecular weight of 378.49 g/mol, XLogP of 4.71, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-difluorobenzene;N,N'-dimethylmethanimidamide;[(3Z)-penta-1,3-dien-2-yl]sulfinylbenzene is sourced from PubChem (CID 142186632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).