1-fluoro-5-[3-[3-fluoro-4-(2-methylprop-2-enyl)phenyl]prop-1-en-2-ylsulfanyl]-2,4-dimethylbenzene

C21H22F2S — CID 146649233

IUPAC1-fluoro-5-[3-[3-fluoro-4-(2-methylprop-2-enyl)phenyl]prop-1-en-2-ylsulfanyl]-2,4-dimethylbenzene
SMILESC=C(C)Cc1ccc(CC(=C)Sc2cc(F)c(C)cc2C)cc1F
InChIInChI=1S/C21H22F2S/c1-13(2)8-18-7-6-17(11-20(18)23)10-16(5)24-21-12-19(22)14(3)9-15(21)4/h6-7,9,11-12H,1,5,8,10H2,2-4H3
InChIKeyXQWMKVFLJYTRAC-UHFFFAOYSA-N
MW344.47 g/mol
LogP6.55
Rot. Bonds6

About 1-fluoro-5-[3-[3-fluoro-4-(2-methylprop-2-enyl)phenyl]prop-1-en-2-ylsulfanyl]-2,4-dimethylbenzene

1-fluoro-5-[3-[3-fluoro-4-(2-methylprop-2-enyl)phenyl]prop-1-en-2-ylsulfanyl]-2,4-dimethylbenzene (PubChem CID 146649233) has the molecular formula C21H22F2S and a molecular weight of 344.47 g/mol. Its IUPAC name is 1-fluoro-5-[3-[3-fluoro-4-(2-methylprop-2-enyl)phenyl]prop-1-en-2-ylsulfanyl]-2,4-dimethylbenzene.

Molecular Properties

Compound Name1-fluoro-5-[3-[3-fluoro-4-(2-methylprop-2-enyl)phenyl]prop-1-en-2-ylsulfanyl]-2,4-dimethylbenzene
PubChem CID146649233
Molecular FormulaC21H22F2S
Molecular Weight344.47 g/mol
Exact Mass344.14
IUPAC Name1-fluoro-5-[3-[3-fluoro-4-(2-methylprop-2-enyl)phenyl]prop-1-en-2-ylsulfanyl]-2,4-dimethylbenzene
SMILESC=C(C)Cc1ccc(CC(=C)Sc2cc(F)c(C)cc2C)cc1F
InChIInChI=1S/C21H22F2S/c1-13(2)8-18-7-6-17(11-20(18)23)10-16(5)24-21-12-19(22)14(3)9-15(21)4/h6-7,9,11-12H,1,5,8,10H2,2-4H3
InChIKeyXQWMKVFLJYTRAC-UHFFFAOYSA-N
XLogP6.55
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.47
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-4-(2-methylprop-2-enyl)-1-methylsulfanylbenzene
CID 67531286
2-fluoro-4-(2-methylprop-2-enyl)phenol
CID 142516267
4-chloro-1-methyl-2-[3-(4-prop-2-enylphenyl)prop-1-en-2-ylsulfanyl]benzene
CID 146649487
ethane;1-methyl-4-(2-methylsulfanylprop-2-enyl)benzene;1,2,4-trimethyl-5-(2-methylprop-2-enyl)benzene
CID 144794544
2,4-bis(2-methylprop-2-enyl)phenol
CID 139609254
1-(4-ethyl-3-fluorophenyl)propan-2-one
CID 118824683
(Z)-3-amino-2-[(3-fluoro-4-methylphenyl)methyl]but-2-enamide
CID 143395730
1-(2,4-difluoro-5-methylphenyl)-4-methylpent-4-en-1-amine
CID 105039225
4-fluoro-2-methyl-1-prop-1-en-2-ylsulfanylbenzene
CID 146649535
2-fluoro-1-methyl-4-[(Z)-2-propan-2-ylidenehex-3-enyl]benzene
CID 138528525
1-(4-fluoro-3-methylphenyl)but-3-en-2-one
CID 141051945
1-(3-fluoro-4-methylphenyl)-3-methylbut-3-en-1-ol
CID 79177359

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-5-[3-[3-fluoro-4-(2-methylprop-2-enyl)phenyl]prop-1-en-2-ylsulfanyl]-2,4-dimethylbenzene?
The IUPAC name of 1-fluoro-5-[3-[3-fluoro-4-(2-methylprop-2-enyl)phenyl]prop-1-en-2-ylsulfanyl]-2,4-dimethylbenzene (CID 146649233) is 1-fluoro-5-[3-[3-fluoro-4-(2-methylprop-2-enyl)phenyl]prop-1-en-2-ylsulfanyl]-2,4-dimethylbenzene.
What is the SMILES notation for 1-fluoro-5-[3-[3-fluoro-4-(2-methylprop-2-enyl)phenyl]prop-1-en-2-ylsulfanyl]-2,4-dimethylbenzene?
The canonical SMILES for 1-fluoro-5-[3-[3-fluoro-4-(2-methylprop-2-enyl)phenyl]prop-1-en-2-ylsulfanyl]-2,4-dimethylbenzene is C=C(C)Cc1ccc(CC(=C)Sc2cc(F)c(C)cc2C)cc1F.
What is the InChIKey of 1-fluoro-5-[3-[3-fluoro-4-(2-methylprop-2-enyl)phenyl]prop-1-en-2-ylsulfanyl]-2,4-dimethylbenzene?
The InChIKey is XQWMKVFLJYTRAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2S/c1-13(2)8-18-7-6-17(11-20(18)23)10-16(5)24-21-12-19(22)14(3)9-15(21)4/h6-7,9,11-12H,1,5,8,10H2,2-4H3.
What are the key properties of 1-fluoro-5-[3-[3-fluoro-4-(2-methylprop-2-enyl)phenyl]prop-1-en-2-ylsulfanyl]-2,4-dimethylbenzene?
1-fluoro-5-[3-[3-fluoro-4-(2-methylprop-2-enyl)phenyl]prop-1-en-2-ylsulfanyl]-2,4-dimethylbenzene has a molecular weight of 344.47 g/mol, XLogP of 6.55, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-5-[3-[3-fluoro-4-(2-methylprop-2-enyl)phenyl]prop-1-en-2-ylsulfanyl]-2,4-dimethylbenzene is sourced from PubChem (CID 146649233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).