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

C28H33FOS — CID 22005006

IUPAC1-[2-(4-fluorophenyl)-3-[(4-methylphenyl)sulfanylmethyl]-4,6-di(propan-2-yl)phenyl]ethanol
SMILESCc1ccc(SCc2c(C(C)C)cc(C(C)C)c(C(C)O)c2-c2ccc(F)cc2)cc1
InChIInChI=1S/C28H33FOS/c1-17(2)24-15-25(18(3)4)27(20(6)30)28(21-9-11-22(29)12-10-21)26(24)16-31-23-13-7-19(5)8-14-23/h7-15,17-18,20,30H,16H2,1-6H3
InChIKeyPOHZADCXBDUAAI-UHFFFAOYSA-N
MW436.64 g/mol
LogP8.39
Rot. Bonds7

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

1-[2-(4-fluorophenyl)-3-[(4-methylphenyl)sulfanylmethyl]-4,6-di(propan-2-yl)phenyl]ethanol (PubChem CID 22005006) has the molecular formula C28H33FOS and a molecular weight of 436.64 g/mol. Its IUPAC name is 1-[2-(4-fluorophenyl)-3-[(4-methylphenyl)sulfanylmethyl]-4,6-di(propan-2-yl)phenyl]ethanol.

Molecular Properties

Compound Name1-[2-(4-fluorophenyl)-3-[(4-methylphenyl)sulfanylmethyl]-4,6-di(propan-2-yl)phenyl]ethanol
PubChem CID22005006
Molecular FormulaC28H33FOS
Molecular Weight436.64 g/mol
Exact Mass436.22
IUPAC Name1-[2-(4-fluorophenyl)-3-[(4-methylphenyl)sulfanylmethyl]-4,6-di(propan-2-yl)phenyl]ethanol
SMILESCc1ccc(SCc2c(C(C)C)cc(C(C)C)c(C(C)O)c2-c2ccc(F)cc2)cc1
InChIInChI=1S/C28H33FOS/c1-17(2)24-15-25(18(3)4)27(20(6)30)28(21-9-11-22(29)12-10-21)26(24)16-31-23-13-7-19(5)8-14-23/h7-15,17-18,20,30H,16H2,1-6H3
InChIKeyPOHZADCXBDUAAI-UHFFFAOYSA-N
XLogP8.39
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.64
LogP ≤ 58.39
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-methylphenyl)sulfanylmethyl]-4,6-di(propan-2-yl)phenyl]ethanol?
The IUPAC name of 1-[2-(4-fluorophenyl)-3-[(4-methylphenyl)sulfanylmethyl]-4,6-di(propan-2-yl)phenyl]ethanol (CID 22005006) is 1-[2-(4-fluorophenyl)-3-[(4-methylphenyl)sulfanylmethyl]-4,6-di(propan-2-yl)phenyl]ethanol.
What is the SMILES notation for 1-[2-(4-fluorophenyl)-3-[(4-methylphenyl)sulfanylmethyl]-4,6-di(propan-2-yl)phenyl]ethanol?
The canonical SMILES for 1-[2-(4-fluorophenyl)-3-[(4-methylphenyl)sulfanylmethyl]-4,6-di(propan-2-yl)phenyl]ethanol is Cc1ccc(SCc2c(C(C)C)cc(C(C)C)c(C(C)O)c2-c2ccc(F)cc2)cc1.
What is the InChIKey of 1-[2-(4-fluorophenyl)-3-[(4-methylphenyl)sulfanylmethyl]-4,6-di(propan-2-yl)phenyl]ethanol?
The InChIKey is POHZADCXBDUAAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FOS/c1-17(2)24-15-25(18(3)4)27(20(6)30)28(21-9-11-22(29)12-10-21)26(24)16-31-23-13-7-19(5)8-14-23/h7-15,17-18,20,30H,16H2,1-6H3.
What are the key properties of 1-[2-(4-fluorophenyl)-3-[(4-methylphenyl)sulfanylmethyl]-4,6-di(propan-2-yl)phenyl]ethanol?
1-[2-(4-fluorophenyl)-3-[(4-methylphenyl)sulfanylmethyl]-4,6-di(propan-2-yl)phenyl]ethanol has a molecular weight of 436.64 g/mol, XLogP of 8.39, 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-methylphenyl)sulfanylmethyl]-4,6-di(propan-2-yl)phenyl]ethanol is sourced from PubChem (CID 22005006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).