1-methyl-4-[1-(4-methylphenyl)sulfinyl-2-(4-nitrophenyl)ethenyl]sulfinylbenzene

C22H19NO4S2 — CID 78064759

IUPAC1-methyl-4-[1-(4-methylphenyl)sulfinyl-2-(4-nitrophenyl)ethenyl]sulfinylbenzene
SMILESCc1ccc(S(=O)C(=Cc2ccc([N+](=O)[O-])cc2)S(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C22H19NO4S2/c1-16-3-11-20(12-4-16)28(26)22(29(27)21-13-5-17(2)6-14-21)15-18-7-9-19(10-8-18)23(24)25/h3-15H,1-2H3
InChIKeyRKZZRJMPDNMOBD-UHFFFAOYSA-N
MW425.53 g/mol
LogP5.13
Rot. Bonds6

About 1-methyl-4-[1-(4-methylphenyl)sulfinyl-2-(4-nitrophenyl)ethenyl]sulfinylbenzene

1-methyl-4-[1-(4-methylphenyl)sulfinyl-2-(4-nitrophenyl)ethenyl]sulfinylbenzene (PubChem CID 78064759) has the molecular formula C22H19NO4S2 and a molecular weight of 425.53 g/mol. Its IUPAC name is 1-methyl-4-[1-(4-methylphenyl)sulfinyl-2-(4-nitrophenyl)ethenyl]sulfinylbenzene.

Molecular Properties

Compound Name1-methyl-4-[1-(4-methylphenyl)sulfinyl-2-(4-nitrophenyl)ethenyl]sulfinylbenzene
PubChem CID78064759
Molecular FormulaC22H19NO4S2
Molecular Weight425.53 g/mol
Exact Mass425.08
IUPAC Name1-methyl-4-[1-(4-methylphenyl)sulfinyl-2-(4-nitrophenyl)ethenyl]sulfinylbenzene
SMILESCc1ccc(S(=O)C(=Cc2ccc([N+](=O)[O-])cc2)S(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C22H19NO4S2/c1-16-3-11-20(12-4-16)28(26)22(29(27)21-13-5-17(2)6-14-21)15-18-7-9-19(10-8-18)23(24)25/h3-15H,1-2H3
InChIKeyRKZZRJMPDNMOBD-UHFFFAOYSA-N
XLogP5.13
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.53
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(NE)-4-methyl-N-[(4-nitrophenyl)methylidene]benzenesulfinamide
CID 15263571
1-methyl-4-[(E)-2-[4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl]ethenyl]benzene
CID 118944433
1-methyl-4-nitrobenzene;hydrofluoride
CID 174946488
1-methyl-4-nitrobenzene;molecular nitrogen
CID 175124528
(1E,4E)-1-(4-methylphenyl)-5-(4-nitrophenyl)penta-1,4-dien-3-one
CID 13188494
4-methylphenol;4-nitrophenol
CID 68529378
ethanol;1-methyl-4-nitrobenzene
CID 91088173
1-methyl-4-nitrobenzene tritetrafluoroborate
CID 175186870
(Z)-2-(2,4-dimethylphenyl)-3-(4-nitrophenyl)prop-2-enoic acid
CID 112721174
1-[(E)-2-fluorobut-1-enyl]-4-nitrobenzene
CID 44549550
(Z)-3-fluoro-4-(4-nitrophenyl)but-3-en-2-one
CID 11586518
4-methyl-N-[(Z)-(4-nitrophenyl)methylideneamino]aniline
CID 5377402

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[1-(4-methylphenyl)sulfinyl-2-(4-nitrophenyl)ethenyl]sulfinylbenzene?
The IUPAC name of 1-methyl-4-[1-(4-methylphenyl)sulfinyl-2-(4-nitrophenyl)ethenyl]sulfinylbenzene (CID 78064759) is 1-methyl-4-[1-(4-methylphenyl)sulfinyl-2-(4-nitrophenyl)ethenyl]sulfinylbenzene.
What is the SMILES notation for 1-methyl-4-[1-(4-methylphenyl)sulfinyl-2-(4-nitrophenyl)ethenyl]sulfinylbenzene?
The canonical SMILES for 1-methyl-4-[1-(4-methylphenyl)sulfinyl-2-(4-nitrophenyl)ethenyl]sulfinylbenzene is Cc1ccc(S(=O)C(=Cc2ccc([N+](=O)[O-])cc2)S(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of 1-methyl-4-[1-(4-methylphenyl)sulfinyl-2-(4-nitrophenyl)ethenyl]sulfinylbenzene?
The InChIKey is RKZZRJMPDNMOBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO4S2/c1-16-3-11-20(12-4-16)28(26)22(29(27)21-13-5-17(2)6-14-21)15-18-7-9-19(10-8-18)23(24)25/h3-15H,1-2H3.
What are the key properties of 1-methyl-4-[1-(4-methylphenyl)sulfinyl-2-(4-nitrophenyl)ethenyl]sulfinylbenzene?
1-methyl-4-[1-(4-methylphenyl)sulfinyl-2-(4-nitrophenyl)ethenyl]sulfinylbenzene has a molecular weight of 425.53 g/mol, XLogP of 5.13, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[1-(4-methylphenyl)sulfinyl-2-(4-nitrophenyl)ethenyl]sulfinylbenzene is sourced from PubChem (CID 78064759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).