(1S)-2-[4-(pentafluoro-λ6-sulfanyl)phenyl]-1-(2,4,6-trimethylphenyl)ethanol

C17H19F5OS — CID 135031386

IUPAC(1S)-2-[4-(pentafluoro-λ6-sulfanyl)phenyl]-1-(2,4,6-trimethylphenyl)ethanol
SMILESCc1cc(C)c([C@@H](O)Cc2ccc(S(F)(F)(F)(F)F)cc2)c(C)c1
InChIInChI=1S/C17H19F5OS/c1-11-8-12(2)17(13(3)9-11)16(23)10-14-4-6-15(7-5-14)24(18,19,20,21)22/h4-9,16,23H,10H2,1-3H3/t16-/m0/s1
InChIKeyVPUSQLMFMPVYHP-INIZCTEOSA-N
MW366.40 g/mol
LogP6.55
Rot. Bonds4

About (1S)-2-[4-(pentafluoro-λ6-sulfanyl)phenyl]-1-(2,4,6-trimethylphenyl)ethanol

(1S)-2-[4-(pentafluoro-λ6-sulfanyl)phenyl]-1-(2,4,6-trimethylphenyl)ethanol (PubChem CID 135031386) has the molecular formula C17H19F5OS and a molecular weight of 366.40 g/mol. Its IUPAC name is (1S)-2-[4-(pentafluoro-λ6-sulfanyl)phenyl]-1-(2,4,6-trimethylphenyl)ethanol.

Molecular Properties

Compound Name(1S)-2-[4-(pentafluoro-λ6-sulfanyl)phenyl]-1-(2,4,6-trimethylphenyl)ethanol
PubChem CID135031386
Molecular FormulaC17H19F5OS
Molecular Weight366.40 g/mol
Exact Mass366.11
IUPAC Name(1S)-2-[4-(pentafluoro-λ6-sulfanyl)phenyl]-1-(2,4,6-trimethylphenyl)ethanol
SMILESCc1cc(C)c([C@@H](O)Cc2ccc(S(F)(F)(F)(F)F)cc2)c(C)c1
InChIInChI=1S/C17H19F5OS/c1-11-8-12(2)17(13(3)9-11)16(23)10-14-4-6-15(7-5-14)24(18,19,20,21)22/h4-9,16,23H,10H2,1-3H3/t16-/m0/s1
InChIKeyVPUSQLMFMPVYHP-INIZCTEOSA-N
XLogP6.55
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.40
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1S)-2-[4-(pentafluoro-λ6-sulfanyl)phenyl]-1-(2,4,6-trimethylphenyl)ethanol?
The IUPAC name of (1S)-2-[4-(pentafluoro-λ6-sulfanyl)phenyl]-1-(2,4,6-trimethylphenyl)ethanol (CID 135031386) is (1S)-2-[4-(pentafluoro-λ6-sulfanyl)phenyl]-1-(2,4,6-trimethylphenyl)ethanol.
What is the SMILES notation for (1S)-2-[4-(pentafluoro-λ6-sulfanyl)phenyl]-1-(2,4,6-trimethylphenyl)ethanol?
The canonical SMILES for (1S)-2-[4-(pentafluoro-λ6-sulfanyl)phenyl]-1-(2,4,6-trimethylphenyl)ethanol is Cc1cc(C)c([C@@H](O)Cc2ccc(S(F)(F)(F)(F)F)cc2)c(C)c1.
What is the InChIKey of (1S)-2-[4-(pentafluoro-λ6-sulfanyl)phenyl]-1-(2,4,6-trimethylphenyl)ethanol?
The InChIKey is VPUSQLMFMPVYHP-INIZCTEOSA-N. The full InChI is InChI=1S/C17H19F5OS/c1-11-8-12(2)17(13(3)9-11)16(23)10-14-4-6-15(7-5-14)24(18,19,20,21)22/h4-9,16,23H,10H2,1-3H3/t16-/m0/s1.
What are the key properties of (1S)-2-[4-(pentafluoro-λ6-sulfanyl)phenyl]-1-(2,4,6-trimethylphenyl)ethanol?
(1S)-2-[4-(pentafluoro-λ6-sulfanyl)phenyl]-1-(2,4,6-trimethylphenyl)ethanol has a molecular weight of 366.40 g/mol, XLogP of 6.55, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-[4-(pentafluoro-λ6-sulfanyl)phenyl]-1-(2,4,6-trimethylphenyl)ethanol is sourced from PubChem (CID 135031386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).