[2-(4-fluorophenyl)-3-(phenylsulfanylmethyl)-4,6-di(propan-2-yl)phenyl]methanol

C26H29FOS — CID 20647506

IUPAC[2-(4-fluorophenyl)-3-(phenylsulfanylmethyl)-4,6-di(propan-2-yl)phenyl]methanol
SMILESCC(C)c1cc(C(C)C)c(CSc2ccccc2)c(-c2ccc(F)cc2)c1CO
InChIInChI=1S/C26H29FOS/c1-17(2)22-14-23(18(3)4)25(16-29-21-8-6-5-7-9-21)26(24(22)15-28)19-10-12-20(27)13-11-19/h5-14,17-18,28H,15-16H2,1-4H3
InChIKeyLFMFOSMHZNIAMD-UHFFFAOYSA-N
MW408.58 g/mol
LogP7.52
Rot. Bonds7

About [2-(4-fluorophenyl)-3-(phenylsulfanylmethyl)-4,6-di(propan-2-yl)phenyl]methanol

[2-(4-fluorophenyl)-3-(phenylsulfanylmethyl)-4,6-di(propan-2-yl)phenyl]methanol (PubChem CID 20647506) has the molecular formula C26H29FOS and a molecular weight of 408.58 g/mol. Its IUPAC name is [2-(4-fluorophenyl)-3-(phenylsulfanylmethyl)-4,6-di(propan-2-yl)phenyl]methanol.

Molecular Properties

Compound Name[2-(4-fluorophenyl)-3-(phenylsulfanylmethyl)-4,6-di(propan-2-yl)phenyl]methanol
PubChem CID20647506
Molecular FormulaC26H29FOS
Molecular Weight408.58 g/mol
Exact Mass408.19
IUPAC Name[2-(4-fluorophenyl)-3-(phenylsulfanylmethyl)-4,6-di(propan-2-yl)phenyl]methanol
SMILESCC(C)c1cc(C(C)C)c(CSc2ccccc2)c(-c2ccc(F)cc2)c1CO
InChIInChI=1S/C26H29FOS/c1-17(2)22-14-23(18(3)4)25(16-29-21-8-6-5-7-9-21)26(24(22)15-28)19-10-12-20(27)13-11-19/h5-14,17-18,28H,15-16H2,1-4H3
InChIKeyLFMFOSMHZNIAMD-UHFFFAOYSA-N
XLogP7.52
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.58
LogP ≤ 57.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [2-(4-fluorophenyl)-3-(phenylsulfanylmethyl)-4,6-di(propan-2-yl)phenyl]methanol?
The IUPAC name of [2-(4-fluorophenyl)-3-(phenylsulfanylmethyl)-4,6-di(propan-2-yl)phenyl]methanol (CID 20647506) is [2-(4-fluorophenyl)-3-(phenylsulfanylmethyl)-4,6-di(propan-2-yl)phenyl]methanol.
What is the SMILES notation for [2-(4-fluorophenyl)-3-(phenylsulfanylmethyl)-4,6-di(propan-2-yl)phenyl]methanol?
The canonical SMILES for [2-(4-fluorophenyl)-3-(phenylsulfanylmethyl)-4,6-di(propan-2-yl)phenyl]methanol is CC(C)c1cc(C(C)C)c(CSc2ccccc2)c(-c2ccc(F)cc2)c1CO.
What is the InChIKey of [2-(4-fluorophenyl)-3-(phenylsulfanylmethyl)-4,6-di(propan-2-yl)phenyl]methanol?
The InChIKey is LFMFOSMHZNIAMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FOS/c1-17(2)22-14-23(18(3)4)25(16-29-21-8-6-5-7-9-21)26(24(22)15-28)19-10-12-20(27)13-11-19/h5-14,17-18,28H,15-16H2,1-4H3.
What are the key properties of [2-(4-fluorophenyl)-3-(phenylsulfanylmethyl)-4,6-di(propan-2-yl)phenyl]methanol?
[2-(4-fluorophenyl)-3-(phenylsulfanylmethyl)-4,6-di(propan-2-yl)phenyl]methanol has a molecular weight of 408.58 g/mol, XLogP of 7.52, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluorophenyl)-3-(phenylsulfanylmethyl)-4,6-di(propan-2-yl)phenyl]methanol is sourced from PubChem (CID 20647506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).