1-fluoro-4-[(Z)-4-(1-methylcyclopropyl)-3-(4-methylsulfinylphenyl)but-2-en-2-yl]benzene

C21H23FOS — CID 143008923

IUPAC1-fluoro-4-[(Z)-4-(1-methylcyclopropyl)-3-(4-methylsulfinylphenyl)but-2-en-2-yl]benzene
SMILESC/C(=C(\CC1(C)CC1)c1ccc(S(C)=O)cc1)c1ccc(F)cc1
InChIInChI=1S/C21H23FOS/c1-15(16-4-8-18(22)9-5-16)20(14-21(2)12-13-21)17-6-10-19(11-7-17)24(3)23/h4-11H,12-14H2,1-3H3/b20-15-
InChIKeyFCIQDRZCUXTFCH-HKWRFOASSA-N
MW342.48 g/mol
LogP5.68
Rot. Bonds5

About 1-fluoro-4-[(Z)-4-(1-methylcyclopropyl)-3-(4-methylsulfinylphenyl)but-2-en-2-yl]benzene

1-fluoro-4-[(Z)-4-(1-methylcyclopropyl)-3-(4-methylsulfinylphenyl)but-2-en-2-yl]benzene (PubChem CID 143008923) has the molecular formula C21H23FOS and a molecular weight of 342.48 g/mol. Its IUPAC name is 1-fluoro-4-[(Z)-4-(1-methylcyclopropyl)-3-(4-methylsulfinylphenyl)but-2-en-2-yl]benzene.

Molecular Properties

Compound Name1-fluoro-4-[(Z)-4-(1-methylcyclopropyl)-3-(4-methylsulfinylphenyl)but-2-en-2-yl]benzene
PubChem CID143008923
Molecular FormulaC21H23FOS
Molecular Weight342.48 g/mol
Exact Mass342.15
IUPAC Name1-fluoro-4-[(Z)-4-(1-methylcyclopropyl)-3-(4-methylsulfinylphenyl)but-2-en-2-yl]benzene
SMILESC/C(=C(\CC1(C)CC1)c1ccc(S(C)=O)cc1)c1ccc(F)cc1
InChIInChI=1S/C21H23FOS/c1-15(16-4-8-18(22)9-5-16)20(14-21(2)12-13-21)17-6-10-19(11-7-17)24(3)23/h4-11H,12-14H2,1-3H3/b20-15-
InChIKeyFCIQDRZCUXTFCH-HKWRFOASSA-N
XLogP5.68
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.48
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-fluoro-4-[(Z)-4-(1-methylcyclopropyl)-3-(4-methylsulfinylphenyl)but-2-en-2-yl]benzene?
The IUPAC name of 1-fluoro-4-[(Z)-4-(1-methylcyclopropyl)-3-(4-methylsulfinylphenyl)but-2-en-2-yl]benzene (CID 143008923) is 1-fluoro-4-[(Z)-4-(1-methylcyclopropyl)-3-(4-methylsulfinylphenyl)but-2-en-2-yl]benzene.
What is the SMILES notation for 1-fluoro-4-[(Z)-4-(1-methylcyclopropyl)-3-(4-methylsulfinylphenyl)but-2-en-2-yl]benzene?
The canonical SMILES for 1-fluoro-4-[(Z)-4-(1-methylcyclopropyl)-3-(4-methylsulfinylphenyl)but-2-en-2-yl]benzene is C/C(=C(\CC1(C)CC1)c1ccc(S(C)=O)cc1)c1ccc(F)cc1.
What is the InChIKey of 1-fluoro-4-[(Z)-4-(1-methylcyclopropyl)-3-(4-methylsulfinylphenyl)but-2-en-2-yl]benzene?
The InChIKey is FCIQDRZCUXTFCH-HKWRFOASSA-N. The full InChI is InChI=1S/C21H23FOS/c1-15(16-4-8-18(22)9-5-16)20(14-21(2)12-13-21)17-6-10-19(11-7-17)24(3)23/h4-11H,12-14H2,1-3H3/b20-15-.
What are the key properties of 1-fluoro-4-[(Z)-4-(1-methylcyclopropyl)-3-(4-methylsulfinylphenyl)but-2-en-2-yl]benzene?
1-fluoro-4-[(Z)-4-(1-methylcyclopropyl)-3-(4-methylsulfinylphenyl)but-2-en-2-yl]benzene has a molecular weight of 342.48 g/mol, XLogP of 5.68, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-4-[(Z)-4-(1-methylcyclopropyl)-3-(4-methylsulfinylphenyl)but-2-en-2-yl]benzene is sourced from PubChem (CID 143008923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).