5-[difluoro-[4-[4-[(4-methoxyphenyl)methyl]phenoxy]phenyl]methyl]-2-methylbenzenethiol

C28H24F2O2S — CID 20681724

IUPAC5-[difluoro-[4-[4-[(4-methoxyphenyl)methyl]phenoxy]phenyl]methyl]-2-methylbenzenethiol
SMILESCOc1ccc(Cc2ccc(Oc3ccc(C(F)(F)c4ccc(C)c(S)c4)cc3)cc2)cc1
InChIInChI=1S/C28H24F2O2S/c1-19-3-8-23(18-27(19)33)28(29,30)22-9-15-26(16-10-22)32-25-13-6-21(7-14-25)17-20-4-11-24(31-2)12-5-20/h3-16,18,33H,17H2,1-2H3
InChIKeyXOWAVYRUBQDZHN-UHFFFAOYSA-N
MW462.56 g/mol
LogP7.82
Rot. Bonds7

About 5-[difluoro-[4-[4-[(4-methoxyphenyl)methyl]phenoxy]phenyl]methyl]-2-methylbenzenethiol

5-[difluoro-[4-[4-[(4-methoxyphenyl)methyl]phenoxy]phenyl]methyl]-2-methylbenzenethiol (PubChem CID 20681724) has the molecular formula C28H24F2O2S and a molecular weight of 462.56 g/mol. Its IUPAC name is 5-[difluoro-[4-[4-[(4-methoxyphenyl)methyl]phenoxy]phenyl]methyl]-2-methylbenzenethiol.

Molecular Properties

Compound Name5-[difluoro-[4-[4-[(4-methoxyphenyl)methyl]phenoxy]phenyl]methyl]-2-methylbenzenethiol
PubChem CID20681724
Molecular FormulaC28H24F2O2S
Molecular Weight462.56 g/mol
Exact Mass462.15
IUPAC Name5-[difluoro-[4-[4-[(4-methoxyphenyl)methyl]phenoxy]phenyl]methyl]-2-methylbenzenethiol
SMILESCOc1ccc(Cc2ccc(Oc3ccc(C(F)(F)c4ccc(C)c(S)c4)cc3)cc2)cc1
InChIInChI=1S/C28H24F2O2S/c1-19-3-8-23(18-27(19)33)28(29,30)22-9-15-26(16-10-22)32-25-13-6-21(7-14-25)17-20-4-11-24(31-2)12-5-20/h3-16,18,33H,17H2,1-2H3
InChIKeyXOWAVYRUBQDZHN-UHFFFAOYSA-N
XLogP7.82
TPSA18.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.56
LogP ≤ 57.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-[difluoro-[4-[4-[(4-methoxyphenyl)methyl]phenoxy]phenyl]methyl]-2-methylbenzenethiol with MolForge

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Related Compounds

tFMePO-CF2-MetFT
CID 134241599
tFMePO-CF2-2tFT
CID 134241600
tFMePO-CF2-3tFT
CID 134241603
tFMePO-CF2-4tFT
CID 134241604
(R)-(5-(4-(benzyloxy)phenyl)-1,1-difluoropent-1-en-3-yl)(m-tolyl)sulfane
CID 162623347
4'-[2-(4-Ethoxy-phenyl)-ethyl]-4-trifluoromethoxy-biphenyl
CID 18984085
4-Difluoromethoxy-4'-[2-(4-ethoxy-phenyl)-ethyl]-biphenyl
CID 19436212
1-fluoro-4-[(E)-1-(4-methoxyphenyl)-2-(4-methylphenyl)-2-phenylethenyl]benzene
CID 132528132
1-[(E)-1,2-bis(4-fluorophenyl)-2-(4-methoxyphenyl)ethenyl]-4-methoxybenzene
CID 132558320
(Z)-(5-(4-(benzyloxy)phenyl)-1,1-difluoropent-2-en-2-yl)(4-methoxyphenyl)sulfane
CID 162623307
(Z)-(5-(4-(benzyloxy)phenyl)-1,1-difluoropent-2-en-2-yl)(m-tolyl)sulfane
CID 162623344
1-[(Z)-1,2-bis(4-fluorophenyl)-2-(4-methoxyphenyl)ethenyl]-4-methoxybenzene
CID 168338998

Frequently Asked Questions

What is the IUPAC name of 5-[difluoro-[4-[4-[(4-methoxyphenyl)methyl]phenoxy]phenyl]methyl]-2-methylbenzenethiol?
The IUPAC name of 5-[difluoro-[4-[4-[(4-methoxyphenyl)methyl]phenoxy]phenyl]methyl]-2-methylbenzenethiol (CID 20681724) is 5-[difluoro-[4-[4-[(4-methoxyphenyl)methyl]phenoxy]phenyl]methyl]-2-methylbenzenethiol.
What is the SMILES notation for 5-[difluoro-[4-[4-[(4-methoxyphenyl)methyl]phenoxy]phenyl]methyl]-2-methylbenzenethiol?
The canonical SMILES for 5-[difluoro-[4-[4-[(4-methoxyphenyl)methyl]phenoxy]phenyl]methyl]-2-methylbenzenethiol is COc1ccc(Cc2ccc(Oc3ccc(C(F)(F)c4ccc(C)c(S)c4)cc3)cc2)cc1.
What is the InChIKey of 5-[difluoro-[4-[4-[(4-methoxyphenyl)methyl]phenoxy]phenyl]methyl]-2-methylbenzenethiol?
The InChIKey is XOWAVYRUBQDZHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F2O2S/c1-19-3-8-23(18-27(19)33)28(29,30)22-9-15-26(16-10-22)32-25-13-6-21(7-14-25)17-20-4-11-24(31-2)12-5-20/h3-16,18,33H,17H2,1-2H3.
What are the key properties of 5-[difluoro-[4-[4-[(4-methoxyphenyl)methyl]phenoxy]phenyl]methyl]-2-methylbenzenethiol?
5-[difluoro-[4-[4-[(4-methoxyphenyl)methyl]phenoxy]phenyl]methyl]-2-methylbenzenethiol has a molecular weight of 462.56 g/mol, XLogP of 7.82, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[difluoro-[4-[4-[(4-methoxyphenyl)methyl]phenoxy]phenyl]methyl]-2-methylbenzenethiol is sourced from PubChem (CID 20681724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).