1,3-difluoro-2-isothiocyanato-5-[(E)-2-[4-(4-methylphenyl)phenyl]ethenyl]benzene

C22H15F2NS — CID 20588875

IUPAC1,3-difluoro-2-isothiocyanato-5-[(E)-2-[4-(4-methylphenyl)phenyl]ethenyl]benzene
SMILESCc1ccc(-c2ccc(/C=C/c3cc(F)c(N=C=S)c(F)c3)cc2)cc1
InChIInChI=1S/C22H15F2NS/c1-15-2-8-18(9-3-15)19-10-6-16(7-11-19)4-5-17-12-20(23)22(25-14-26)21(24)13-17/h2-13H,1H3/b5-4+
InChIKeyCWYVXIWKPVWSDJ-SNAWJCMRSA-N
MW363.43 g/mol
LogP6.84
Rot. Bonds4

About 1,3-difluoro-2-isothiocyanato-5-[(E)-2-[4-(4-methylphenyl)phenyl]ethenyl]benzene

1,3-difluoro-2-isothiocyanato-5-[(E)-2-[4-(4-methylphenyl)phenyl]ethenyl]benzene (PubChem CID 20588875) has the molecular formula C22H15F2NS and a molecular weight of 363.43 g/mol. Its IUPAC name is 1,3-difluoro-2-isothiocyanato-5-[(E)-2-[4-(4-methylphenyl)phenyl]ethenyl]benzene.

Molecular Properties

Compound Name1,3-difluoro-2-isothiocyanato-5-[(E)-2-[4-(4-methylphenyl)phenyl]ethenyl]benzene
PubChem CID20588875
Molecular FormulaC22H15F2NS
Molecular Weight363.43 g/mol
Exact Mass363.09
IUPAC Name1,3-difluoro-2-isothiocyanato-5-[(E)-2-[4-(4-methylphenyl)phenyl]ethenyl]benzene
SMILESCc1ccc(-c2ccc(/C=C/c3cc(F)c(N=C=S)c(F)c3)cc2)cc1
InChIInChI=1S/C22H15F2NS/c1-15-2-8-18(9-3-15)19-10-6-16(7-11-19)4-5-17-12-20(23)22(25-14-26)21(24)13-17/h2-13H,1H3/b5-4+
InChIKeyCWYVXIWKPVWSDJ-SNAWJCMRSA-N
XLogP6.84
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.43
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-2-isothiocyanato-5-[(E)-2-[4-(4-methylphenyl)phenyl]ethenyl]benzene?
The IUPAC name of 1,3-difluoro-2-isothiocyanato-5-[(E)-2-[4-(4-methylphenyl)phenyl]ethenyl]benzene (CID 20588875) is 1,3-difluoro-2-isothiocyanato-5-[(E)-2-[4-(4-methylphenyl)phenyl]ethenyl]benzene.
What is the SMILES notation for 1,3-difluoro-2-isothiocyanato-5-[(E)-2-[4-(4-methylphenyl)phenyl]ethenyl]benzene?
The canonical SMILES for 1,3-difluoro-2-isothiocyanato-5-[(E)-2-[4-(4-methylphenyl)phenyl]ethenyl]benzene is Cc1ccc(-c2ccc(/C=C/c3cc(F)c(N=C=S)c(F)c3)cc2)cc1.
What is the InChIKey of 1,3-difluoro-2-isothiocyanato-5-[(E)-2-[4-(4-methylphenyl)phenyl]ethenyl]benzene?
The InChIKey is CWYVXIWKPVWSDJ-SNAWJCMRSA-N. The full InChI is InChI=1S/C22H15F2NS/c1-15-2-8-18(9-3-15)19-10-6-16(7-11-19)4-5-17-12-20(23)22(25-14-26)21(24)13-17/h2-13H,1H3/b5-4+.
What are the key properties of 1,3-difluoro-2-isothiocyanato-5-[(E)-2-[4-(4-methylphenyl)phenyl]ethenyl]benzene?
1,3-difluoro-2-isothiocyanato-5-[(E)-2-[4-(4-methylphenyl)phenyl]ethenyl]benzene has a molecular weight of 363.43 g/mol, XLogP of 6.84, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-difluoro-2-isothiocyanato-5-[(E)-2-[4-(4-methylphenyl)phenyl]ethenyl]benzene is sourced from PubChem (CID 20588875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).