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

C30H28F6O2S — CID 91015101

IUPACbis(difluoromethane);5-[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.FCF.FCF
InChIInChI=1S/C28H24F2O2S.2CH2F2/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;2*2-1-3/h3-16,18,33H,17H2,1-2H3;2*1H2
InChIKeyFBDGLWYDTBGSBS-UHFFFAOYSA-N
MW566.61 g/mol
LogP9.58
Rot. Bonds7

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

bis(difluoromethane);5-[difluoro-[4-[4-[(4-methoxyphenyl)methyl]phenoxy]phenyl]methyl]-2-methylbenzenethiol (PubChem CID 91015101) has the molecular formula C30H28F6O2S and a molecular weight of 566.61 g/mol. Its IUPAC name is bis(difluoromethane);5-[difluoro-[4-[4-[(4-methoxyphenyl)methyl]phenoxy]phenyl]methyl]-2-methylbenzenethiol.

Molecular Properties

Compound Namebis(difluoromethane);5-[difluoro-[4-[4-[(4-methoxyphenyl)methyl]phenoxy]phenyl]methyl]-2-methylbenzenethiol
PubChem CID91015101
Molecular FormulaC30H28F6O2S
Molecular Weight566.61 g/mol
Exact Mass566.17
IUPAC Namebis(difluoromethane);5-[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.FCF.FCF
InChIInChI=1S/C28H24F2O2S.2CH2F2/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;2*2-1-3/h3-16,18,33H,17H2,1-2H3;2*1H2
InChIKeyFBDGLWYDTBGSBS-UHFFFAOYSA-N
XLogP9.58
TPSA18.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.61
LogP ≤ 59.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(difluoromethane);5-[difluoro-[4-[4-[(4-methoxyphenyl)methyl]phenoxy]phenyl]methyl]-2-methylbenzenethiol?
The IUPAC name of bis(difluoromethane);5-[difluoro-[4-[4-[(4-methoxyphenyl)methyl]phenoxy]phenyl]methyl]-2-methylbenzenethiol (CID 91015101) is bis(difluoromethane);5-[difluoro-[4-[4-[(4-methoxyphenyl)methyl]phenoxy]phenyl]methyl]-2-methylbenzenethiol.
What is the SMILES notation for bis(difluoromethane);5-[difluoro-[4-[4-[(4-methoxyphenyl)methyl]phenoxy]phenyl]methyl]-2-methylbenzenethiol?
The canonical SMILES for bis(difluoromethane);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.FCF.FCF.
What is the InChIKey of bis(difluoromethane);5-[difluoro-[4-[4-[(4-methoxyphenyl)methyl]phenoxy]phenyl]methyl]-2-methylbenzenethiol?
The InChIKey is FBDGLWYDTBGSBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F2O2S.2CH2F2/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;2*2-1-3/h3-16,18,33H,17H2,1-2H3;2*1H2.
What are the key properties of bis(difluoromethane);5-[difluoro-[4-[4-[(4-methoxyphenyl)methyl]phenoxy]phenyl]methyl]-2-methylbenzenethiol?
bis(difluoromethane);5-[difluoro-[4-[4-[(4-methoxyphenyl)methyl]phenoxy]phenyl]methyl]-2-methylbenzenethiol has a molecular weight of 566.61 g/mol, XLogP of 9.58, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(difluoromethane);5-[difluoro-[4-[4-[(4-methoxyphenyl)methyl]phenoxy]phenyl]methyl]-2-methylbenzenethiol is sourced from PubChem (CID 91015101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).