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

C27H31FOS — CID 22005012

IUPAC1-[3-[(4-fluorophenyl)sulfanylmethyl]-2-phenyl-4,6-di(propan-2-yl)phenyl]ethanol
SMILESCC(C)c1cc(C(C)C)c(C(C)O)c(-c2ccccc2)c1CSc1ccc(F)cc1
InChIInChI=1S/C27H31FOS/c1-17(2)23-15-24(18(3)4)26(19(5)29)27(20-9-7-6-8-10-20)25(23)16-30-22-13-11-21(28)12-14-22/h6-15,17-19,29H,16H2,1-5H3
InChIKeyWMGAMKYNHNFTIG-UHFFFAOYSA-N
MW422.61 g/mol
LogP8.09
Rot. Bonds7

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

1-[3-[(4-fluorophenyl)sulfanylmethyl]-2-phenyl-4,6-di(propan-2-yl)phenyl]ethanol (PubChem CID 22005012) has the molecular formula C27H31FOS and a molecular weight of 422.61 g/mol. Its IUPAC name is 1-[3-[(4-fluorophenyl)sulfanylmethyl]-2-phenyl-4,6-di(propan-2-yl)phenyl]ethanol.

Molecular Properties

Compound Name1-[3-[(4-fluorophenyl)sulfanylmethyl]-2-phenyl-4,6-di(propan-2-yl)phenyl]ethanol
PubChem CID22005012
Molecular FormulaC27H31FOS
Molecular Weight422.61 g/mol
Exact Mass422.21
IUPAC Name1-[3-[(4-fluorophenyl)sulfanylmethyl]-2-phenyl-4,6-di(propan-2-yl)phenyl]ethanol
SMILESCC(C)c1cc(C(C)C)c(C(C)O)c(-c2ccccc2)c1CSc1ccc(F)cc1
InChIInChI=1S/C27H31FOS/c1-17(2)23-15-24(18(3)4)26(19(5)29)27(20-9-7-6-8-10-20)25(23)16-30-22-13-11-21(28)12-14-22/h6-15,17-19,29H,16H2,1-5H3
InChIKeyWMGAMKYNHNFTIG-UHFFFAOYSA-N
XLogP8.09
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.61
LogP ≤ 58.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(4-fluorophenyl)sulfanylmethyl]-2-phenyl-4,6-di(propan-2-yl)phenyl]ethanol?
The IUPAC name of 1-[3-[(4-fluorophenyl)sulfanylmethyl]-2-phenyl-4,6-di(propan-2-yl)phenyl]ethanol (CID 22005012) is 1-[3-[(4-fluorophenyl)sulfanylmethyl]-2-phenyl-4,6-di(propan-2-yl)phenyl]ethanol.
What is the SMILES notation for 1-[3-[(4-fluorophenyl)sulfanylmethyl]-2-phenyl-4,6-di(propan-2-yl)phenyl]ethanol?
The canonical SMILES for 1-[3-[(4-fluorophenyl)sulfanylmethyl]-2-phenyl-4,6-di(propan-2-yl)phenyl]ethanol is CC(C)c1cc(C(C)C)c(C(C)O)c(-c2ccccc2)c1CSc1ccc(F)cc1.
What is the InChIKey of 1-[3-[(4-fluorophenyl)sulfanylmethyl]-2-phenyl-4,6-di(propan-2-yl)phenyl]ethanol?
The InChIKey is WMGAMKYNHNFTIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FOS/c1-17(2)23-15-24(18(3)4)26(19(5)29)27(20-9-7-6-8-10-20)25(23)16-30-22-13-11-21(28)12-14-22/h6-15,17-19,29H,16H2,1-5H3.
What are the key properties of 1-[3-[(4-fluorophenyl)sulfanylmethyl]-2-phenyl-4,6-di(propan-2-yl)phenyl]ethanol?
1-[3-[(4-fluorophenyl)sulfanylmethyl]-2-phenyl-4,6-di(propan-2-yl)phenyl]ethanol has a molecular weight of 422.61 g/mol, XLogP of 8.09, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(4-fluorophenyl)sulfanylmethyl]-2-phenyl-4,6-di(propan-2-yl)phenyl]ethanol is sourced from PubChem (CID 22005012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).