4-[3-fluoro-4-[4-[(E)-pent-3-enyl]phenyl]phenyl]benzenethiol

C23H21FS — CID 129130534

IUPAC4-[3-fluoro-4-[4-[(E)-pent-3-enyl]phenyl]phenyl]benzenethiol
SMILESC/C=C/CCc1ccc(-c2ccc(-c3ccc(S)cc3)cc2F)cc1
InChIInChI=1S/C23H21FS/c1-2-3-4-5-17-6-8-19(9-7-17)22-15-12-20(16-23(22)24)18-10-13-21(25)14-11-18/h2-3,6-16,25H,4-5H2,1H3/b3-2+
InChIKeyMUYFNYLUSKBVPV-NSCUHMNNSA-N
MW348.49 g/mol
LogP6.96
Rot. Bonds5

About 4-[3-fluoro-4-[4-[(E)-pent-3-enyl]phenyl]phenyl]benzenethiol

4-[3-fluoro-4-[4-[(E)-pent-3-enyl]phenyl]phenyl]benzenethiol (PubChem CID 129130534) has the molecular formula C23H21FS and a molecular weight of 348.49 g/mol. Its IUPAC name is 4-[3-fluoro-4-[4-[(E)-pent-3-enyl]phenyl]phenyl]benzenethiol.

Molecular Properties

Compound Name4-[3-fluoro-4-[4-[(E)-pent-3-enyl]phenyl]phenyl]benzenethiol
PubChem CID129130534
Molecular FormulaC23H21FS
Molecular Weight348.49 g/mol
Exact Mass348.13
IUPAC Name4-[3-fluoro-4-[4-[(E)-pent-3-enyl]phenyl]phenyl]benzenethiol
SMILESC/C=C/CCc1ccc(-c2ccc(-c3ccc(S)cc3)cc2F)cc1
InChIInChI=1S/C23H21FS/c1-2-3-4-5-17-6-8-19(9-7-17)22-15-12-20(16-23(22)24)18-10-13-21(25)14-11-18/h2-3,6-16,25H,4-5H2,1H3/b3-2+
InChIKeyMUYFNYLUSKBVPV-NSCUHMNNSA-N
XLogP6.96
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.49
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-(4-ethylphenyl)-2-fluoro-4-(4-pent-3-enylphenyl)benzene
CID 76678385
4-(4-ethylphenyl)-2-fluoro-1-(4-propylphenyl)benzene;1-methyl-4-[4-[(E)-pent-3-enyl]phenyl]benzene
CID 144644200
1-(4-but-3-enylphenyl)-4-(4-ethylphenyl)-2-fluorobenzene;4-(4-but-3-enylphenyl)-1-(4-ethylphenyl)-2-fluorobenzene;1-(4-but-3-enylphenyl)-2-fluoro-4-(4-methylphenyl)benzene;4-(4-but-3-enylphenyl)-2-fluoro-1-(4-methylphenyl)benzene;4-(4-ethylphenyl)-2-fluoro-1-[4-[(E)-pent-3-enyl]phenyl]benzene
CID 161078313
4-(4-but-3-enylphenyl)-2-fluoro-1-(4-propylphenyl)benzene
CID 118136047
2-fluoro-4-methyl-1-[4-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]phenyl]benzene
CID 139764838
1-pent-3-enyl-4-(4-pent-3-enylphenyl)benzene
CID 76695097
2-fluoro-1-pent-3-enyl-4-[4-(4-propylphenyl)phenyl]benzene
CID 76621394
1-(4-but-3-enylphenyl)-4-(4-ethylphenyl)-2-fluorobenzene;1-(4-but-3-enylphenyl)-2-fluoro-4-(4-methylphenyl)benzene;1-(4-but-3-enylphenyl)-2-fluoro-4-(4-propylphenyl)benzene;1-(4-butylphenyl)-4-(4-ethylphenyl)-2-fluorobenzene;4-(4-ethylphenyl)-2-fluoro-1-[4-[(E)-pent-3-enyl]phenyl]benzene;4-(4-ethylphenyl)-2-fluoro-1-(4-pentylphenyl)benzene;4-(4-ethylphenyl)-2-fluoro-1-(4-propylphenyl)benzene;2-fluoro-4-(4-methylphenyl)-1-[4-[(E)-pent-3-enyl]phenyl]benzene;2-fluoro-1-[4-[(E)-pent-3-enyl]phenyl]-4-(4-propylphenyl)benzene;methane
CID 158373412
4-(4-but-2-enylphenyl)-2-fluoro-1-(4-methylphenyl)benzene
CID 59307258
1,3-difluoro-5-[2-fluoro-4-[(E)-pent-3-enyl]phenyl]-2-(trifluoromethyl)benzene
CID 88998789
1,2,3-trifluoro-5-[2-fluoro-4-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]phenyl]benzene
CID 139799028
2-fluoro-4-(4-methylcyclohexyl)-1-[4-[(E)-pent-3-enyl]phenyl]benzene
CID 139749385

Frequently Asked Questions

What is the IUPAC name of 4-[3-fluoro-4-[4-[(E)-pent-3-enyl]phenyl]phenyl]benzenethiol?
The IUPAC name of 4-[3-fluoro-4-[4-[(E)-pent-3-enyl]phenyl]phenyl]benzenethiol (CID 129130534) is 4-[3-fluoro-4-[4-[(E)-pent-3-enyl]phenyl]phenyl]benzenethiol.
What is the SMILES notation for 4-[3-fluoro-4-[4-[(E)-pent-3-enyl]phenyl]phenyl]benzenethiol?
The canonical SMILES for 4-[3-fluoro-4-[4-[(E)-pent-3-enyl]phenyl]phenyl]benzenethiol is C/C=C/CCc1ccc(-c2ccc(-c3ccc(S)cc3)cc2F)cc1.
What is the InChIKey of 4-[3-fluoro-4-[4-[(E)-pent-3-enyl]phenyl]phenyl]benzenethiol?
The InChIKey is MUYFNYLUSKBVPV-NSCUHMNNSA-N. The full InChI is InChI=1S/C23H21FS/c1-2-3-4-5-17-6-8-19(9-7-17)22-15-12-20(16-23(22)24)18-10-13-21(25)14-11-18/h2-3,6-16,25H,4-5H2,1H3/b3-2+.
What are the key properties of 4-[3-fluoro-4-[4-[(E)-pent-3-enyl]phenyl]phenyl]benzenethiol?
4-[3-fluoro-4-[4-[(E)-pent-3-enyl]phenyl]phenyl]benzenethiol has a molecular weight of 348.49 g/mol, XLogP of 6.96, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-fluoro-4-[4-[(E)-pent-3-enyl]phenyl]phenyl]benzenethiol is sourced from PubChem (CID 129130534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).