2-[2-[2-[2-[3,4-bis(hydroxymethyl)phenyl]ethyl]-4-methylthiophen-3-yl]-6-methylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

C25H24F6O3S — CID 22606948

IUPAC2-[2-[2-[2-[3,4-bis(hydroxymethyl)phenyl]ethyl]-4-methylthiophen-3-yl]-6-methylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESCc1csc(CCc2ccc(CO)c(CO)c2)c1-c1cccc(C)c1C(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C25H24F6O3S/c1-14-4-3-5-19(22(14)23(34,24(26,27)28)25(29,30)31)21-15(2)13-35-20(21)9-7-16-6-8-17(11-32)18(10-16)12-33/h3-6,8,10,13,32-34H,7,9,11-12H2,1-2H3
InChIKeyARPYISNNSLVCQI-UHFFFAOYSA-N
MW518.52 g/mol
LogP6.11
Rot. Bonds7

About 2-[2-[2-[2-[3,4-bis(hydroxymethyl)phenyl]ethyl]-4-methylthiophen-3-yl]-6-methylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

2-[2-[2-[2-[3,4-bis(hydroxymethyl)phenyl]ethyl]-4-methylthiophen-3-yl]-6-methylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (PubChem CID 22606948) has the molecular formula C25H24F6O3S and a molecular weight of 518.52 g/mol. Its IUPAC name is 2-[2-[2-[2-[3,4-bis(hydroxymethyl)phenyl]ethyl]-4-methylthiophen-3-yl]-6-methylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.

Molecular Properties

Compound Name2-[2-[2-[2-[3,4-bis(hydroxymethyl)phenyl]ethyl]-4-methylthiophen-3-yl]-6-methylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
PubChem CID22606948
Molecular FormulaC25H24F6O3S
Molecular Weight518.52 g/mol
Exact Mass518.14
IUPAC Name2-[2-[2-[2-[3,4-bis(hydroxymethyl)phenyl]ethyl]-4-methylthiophen-3-yl]-6-methylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESCc1csc(CCc2ccc(CO)c(CO)c2)c1-c1cccc(C)c1C(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C25H24F6O3S/c1-14-4-3-5-19(22(14)23(34,24(26,27)28)25(29,30)31)21-15(2)13-35-20(21)9-7-16-6-8-17(11-32)18(10-16)12-33/h3-6,8,10,13,32-34H,7,9,11-12H2,1-2H3
InChIKeyARPYISNNSLVCQI-UHFFFAOYSA-N
XLogP6.11
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.52
LogP ≤ 56.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[3,4-bis(hydroxymethyl)phenyl]ethyl]-4-methylthiophen-3-yl]-6-methylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The IUPAC name of 2-[2-[2-[2-[3,4-bis(hydroxymethyl)phenyl]ethyl]-4-methylthiophen-3-yl]-6-methylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (CID 22606948) is 2-[2-[2-[2-[3,4-bis(hydroxymethyl)phenyl]ethyl]-4-methylthiophen-3-yl]-6-methylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.
What is the SMILES notation for 2-[2-[2-[2-[3,4-bis(hydroxymethyl)phenyl]ethyl]-4-methylthiophen-3-yl]-6-methylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The canonical SMILES for 2-[2-[2-[2-[3,4-bis(hydroxymethyl)phenyl]ethyl]-4-methylthiophen-3-yl]-6-methylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is Cc1csc(CCc2ccc(CO)c(CO)c2)c1-c1cccc(C)c1C(O)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-[2-[2-[2-[3,4-bis(hydroxymethyl)phenyl]ethyl]-4-methylthiophen-3-yl]-6-methylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The InChIKey is ARPYISNNSLVCQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F6O3S/c1-14-4-3-5-19(22(14)23(34,24(26,27)28)25(29,30)31)21-15(2)13-35-20(21)9-7-16-6-8-17(11-32)18(10-16)12-33/h3-6,8,10,13,32-34H,7,9,11-12H2,1-2H3.
What are the key properties of 2-[2-[2-[2-[3,4-bis(hydroxymethyl)phenyl]ethyl]-4-methylthiophen-3-yl]-6-methylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
2-[2-[2-[2-[3,4-bis(hydroxymethyl)phenyl]ethyl]-4-methylthiophen-3-yl]-6-methylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol has a molecular weight of 518.52 g/mol, XLogP of 6.11, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-[3,4-bis(hydroxymethyl)phenyl]ethyl]-4-methylthiophen-3-yl]-6-methylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is sourced from PubChem (CID 22606948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).