1-[2-[4-[3,5-difluoro-4-(fluoromethyl)phenyl]-3-fluorophenyl]-1,3-dioxan-5-yl]butane-1-thiol

C21H22F4O2S — CID 89129159

IUPAC1-[2-[4-[3,5-difluoro-4-(fluoromethyl)phenyl]-3-fluorophenyl]-1,3-dioxan-5-yl]butane-1-thiol
SMILESCCCC(S)C1COC(c2ccc(-c3cc(F)c(CF)c(F)c3)c(F)c2)OC1
InChIInChI=1S/C21H22F4O2S/c1-2-3-20(28)14-10-26-21(27-11-14)12-4-5-15(17(23)6-12)13-7-18(24)16(9-22)19(25)8-13/h4-8,14,20-21,28H,2-3,9-11H2,1H3
InChIKeyGOYLRRIZRCEKJO-UHFFFAOYSA-N
MW414.46 g/mol
LogP6.00
Rot. Bonds6

About 1-[2-[4-[3,5-difluoro-4-(fluoromethyl)phenyl]-3-fluorophenyl]-1,3-dioxan-5-yl]butane-1-thiol

1-[2-[4-[3,5-difluoro-4-(fluoromethyl)phenyl]-3-fluorophenyl]-1,3-dioxan-5-yl]butane-1-thiol (PubChem CID 89129159) has the molecular formula C21H22F4O2S and a molecular weight of 414.46 g/mol. Its IUPAC name is 1-[2-[4-[3,5-difluoro-4-(fluoromethyl)phenyl]-3-fluorophenyl]-1,3-dioxan-5-yl]butane-1-thiol.

Molecular Properties

Compound Name1-[2-[4-[3,5-difluoro-4-(fluoromethyl)phenyl]-3-fluorophenyl]-1,3-dioxan-5-yl]butane-1-thiol
PubChem CID89129159
Molecular FormulaC21H22F4O2S
Molecular Weight414.46 g/mol
Exact Mass414.13
IUPAC Name1-[2-[4-[3,5-difluoro-4-(fluoromethyl)phenyl]-3-fluorophenyl]-1,3-dioxan-5-yl]butane-1-thiol
SMILESCCCC(S)C1COC(c2ccc(-c3cc(F)c(CF)c(F)c3)c(F)c2)OC1
InChIInChI=1S/C21H22F4O2S/c1-2-3-20(28)14-10-26-21(27-11-14)12-4-5-15(17(23)6-12)13-7-18(24)16(9-22)19(25)8-13/h4-8,14,20-21,28H,2-3,9-11H2,1H3
InChIKeyGOYLRRIZRCEKJO-UHFFFAOYSA-N
XLogP6.00
TPSA18.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.46
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[3,5-difluoro-4-(fluoromethyl)phenyl]-3-fluorophenyl]-5-methyl-1,3-dioxane;(3,4,5-trifluorophenyl) hypofluorite
CID 91220627
2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]-5-propyl-1,3-dioxane
CID 54250531
2-[4-[3,5-difluoro-4-(fluoromethoxy)phenyl]-3-fluorophenyl]-5-pentyl-1,3-dioxane
CID 134222335
2-[4-(3,5-difluoro-4-methylphenyl)-3-fluorophenyl]-5-methyl-1,3-dioxane;ethane
CID 143091536
2-[4-[3,5-difluoro-4-[(3,4,5-trifluorophenyl)methoxy]phenyl]-3-fluorophenyl]-5-pentyl-1,3-dioxane
CID 130191393
4-[[2,6-difluoro-4-[2-fluoro-4-(5-propyl-1,3-dioxan-2-yl)phenyl]phenyl]-difluoromethoxy]-2,6-difluorophenol
CID 90282603
2-[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]-3-fluorophenyl]-1,3-dioxane-5-thiol
CID 135161744
2-[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]-3-fluorophenyl]-1,3-dioxan-5-amine
CID 129215343
2-[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]-3-fluorophenyl]-5-(methoxymethyl)-1,3-dioxane
CID 122500765
2-[4-[4-[[4-(3,5-difluoro-4-propylphenyl)-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-pentyl-1,3-dioxane
CID 59329517
2-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]-5-propyl-1,3-dioxane
CID 140749866
5-ethenyl-2-[3-fluoro-4-[3-fluoro-4-[4-(fluoromethyl)phenyl]phenyl]phenyl]-1,3-dioxane
CID 89129225

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[3,5-difluoro-4-(fluoromethyl)phenyl]-3-fluorophenyl]-1,3-dioxan-5-yl]butane-1-thiol?
The IUPAC name of 1-[2-[4-[3,5-difluoro-4-(fluoromethyl)phenyl]-3-fluorophenyl]-1,3-dioxan-5-yl]butane-1-thiol (CID 89129159) is 1-[2-[4-[3,5-difluoro-4-(fluoromethyl)phenyl]-3-fluorophenyl]-1,3-dioxan-5-yl]butane-1-thiol.
What is the SMILES notation for 1-[2-[4-[3,5-difluoro-4-(fluoromethyl)phenyl]-3-fluorophenyl]-1,3-dioxan-5-yl]butane-1-thiol?
The canonical SMILES for 1-[2-[4-[3,5-difluoro-4-(fluoromethyl)phenyl]-3-fluorophenyl]-1,3-dioxan-5-yl]butane-1-thiol is CCCC(S)C1COC(c2ccc(-c3cc(F)c(CF)c(F)c3)c(F)c2)OC1.
What is the InChIKey of 1-[2-[4-[3,5-difluoro-4-(fluoromethyl)phenyl]-3-fluorophenyl]-1,3-dioxan-5-yl]butane-1-thiol?
The InChIKey is GOYLRRIZRCEKJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F4O2S/c1-2-3-20(28)14-10-26-21(27-11-14)12-4-5-15(17(23)6-12)13-7-18(24)16(9-22)19(25)8-13/h4-8,14,20-21,28H,2-3,9-11H2,1H3.
What are the key properties of 1-[2-[4-[3,5-difluoro-4-(fluoromethyl)phenyl]-3-fluorophenyl]-1,3-dioxan-5-yl]butane-1-thiol?
1-[2-[4-[3,5-difluoro-4-(fluoromethyl)phenyl]-3-fluorophenyl]-1,3-dioxan-5-yl]butane-1-thiol has a molecular weight of 414.46 g/mol, XLogP of 6.00, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[3,5-difluoro-4-(fluoromethyl)phenyl]-3-fluorophenyl]-1,3-dioxan-5-yl]butane-1-thiol is sourced from PubChem (CID 89129159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).