1-[2-(4-fluorophenyl)-3-[(4-fluorophenyl)sulfanylmethyl]-4,6-di(propan-2-yl)phenyl]ethanol

C27H30F2OS — CID 22004945

IUPAC1-[2-(4-fluorophenyl)-3-[(4-fluorophenyl)sulfanylmethyl]-4,6-di(propan-2-yl)phenyl]ethanol
SMILESCC(C)c1cc(C(C)C)c(C(C)O)c(-c2ccc(F)cc2)c1CSc1ccc(F)cc1
InChIInChI=1S/C27H30F2OS/c1-16(2)23-14-24(17(3)4)26(18(5)30)27(19-6-8-20(28)9-7-19)25(23)15-31-22-12-10-21(29)11-13-22/h6-14,16-18,30H,15H2,1-5H3
InChIKeyHLEVBPXHLDHNJZ-UHFFFAOYSA-N
MW440.60 g/mol
LogP8.22
Rot. Bonds7

About 1-[2-(4-fluorophenyl)-3-[(4-fluorophenyl)sulfanylmethyl]-4,6-di(propan-2-yl)phenyl]ethanol

1-[2-(4-fluorophenyl)-3-[(4-fluorophenyl)sulfanylmethyl]-4,6-di(propan-2-yl)phenyl]ethanol (PubChem CID 22004945) has the molecular formula C27H30F2OS and a molecular weight of 440.60 g/mol. Its IUPAC name is 1-[2-(4-fluorophenyl)-3-[(4-fluorophenyl)sulfanylmethyl]-4,6-di(propan-2-yl)phenyl]ethanol.

Molecular Properties

Compound Name1-[2-(4-fluorophenyl)-3-[(4-fluorophenyl)sulfanylmethyl]-4,6-di(propan-2-yl)phenyl]ethanol
PubChem CID22004945
Molecular FormulaC27H30F2OS
Molecular Weight440.60 g/mol
Exact Mass440.20
IUPAC Name1-[2-(4-fluorophenyl)-3-[(4-fluorophenyl)sulfanylmethyl]-4,6-di(propan-2-yl)phenyl]ethanol
SMILESCC(C)c1cc(C(C)C)c(C(C)O)c(-c2ccc(F)cc2)c1CSc1ccc(F)cc1
InChIInChI=1S/C27H30F2OS/c1-16(2)23-14-24(17(3)4)26(18(5)30)27(19-6-8-20(28)9-7-19)25(23)15-31-22-12-10-21(29)11-13-22/h6-14,16-18,30H,15H2,1-5H3
InChIKeyHLEVBPXHLDHNJZ-UHFFFAOYSA-N
XLogP8.22
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.60
LogP ≤ 58.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-fluorophenyl)-3-[(4-fluorophenyl)sulfanylmethyl]-4,6-di(propan-2-yl)phenyl]ethanol?
The IUPAC name of 1-[2-(4-fluorophenyl)-3-[(4-fluorophenyl)sulfanylmethyl]-4,6-di(propan-2-yl)phenyl]ethanol (CID 22004945) is 1-[2-(4-fluorophenyl)-3-[(4-fluorophenyl)sulfanylmethyl]-4,6-di(propan-2-yl)phenyl]ethanol.
What is the SMILES notation for 1-[2-(4-fluorophenyl)-3-[(4-fluorophenyl)sulfanylmethyl]-4,6-di(propan-2-yl)phenyl]ethanol?
The canonical SMILES for 1-[2-(4-fluorophenyl)-3-[(4-fluorophenyl)sulfanylmethyl]-4,6-di(propan-2-yl)phenyl]ethanol is CC(C)c1cc(C(C)C)c(C(C)O)c(-c2ccc(F)cc2)c1CSc1ccc(F)cc1.
What is the InChIKey of 1-[2-(4-fluorophenyl)-3-[(4-fluorophenyl)sulfanylmethyl]-4,6-di(propan-2-yl)phenyl]ethanol?
The InChIKey is HLEVBPXHLDHNJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F2OS/c1-16(2)23-14-24(17(3)4)26(18(5)30)27(19-6-8-20(28)9-7-19)25(23)15-31-22-12-10-21(29)11-13-22/h6-14,16-18,30H,15H2,1-5H3.
What are the key properties of 1-[2-(4-fluorophenyl)-3-[(4-fluorophenyl)sulfanylmethyl]-4,6-di(propan-2-yl)phenyl]ethanol?
1-[2-(4-fluorophenyl)-3-[(4-fluorophenyl)sulfanylmethyl]-4,6-di(propan-2-yl)phenyl]ethanol has a molecular weight of 440.60 g/mol, XLogP of 8.22, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-fluorophenyl)-3-[(4-fluorophenyl)sulfanylmethyl]-4,6-di(propan-2-yl)phenyl]ethanol is sourced from PubChem (CID 22004945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).