(2S)-4-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-1,1,1-trifluoro-4-methyl-2-[(4-methylphenyl)sulfanylmethyl]pentan-2-ol

C22H24ClF3O2S — CID 69419561

IUPAC(2S)-4-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-1,1,1-trifluoro-4-methyl-2-[(4-methylphenyl)sulfanylmethyl]pentan-2-ol
SMILESCc1ccc(SC[C@](O)(CC(C)(C)c2cc(Cl)cc3c2OCC3)C(F)(F)F)cc1
InChIInChI=1S/C22H24ClF3O2S/c1-14-4-6-17(7-5-14)29-13-21(27,22(24,25)26)12-20(2,3)18-11-16(23)10-15-8-9-28-19(15)18/h4-7,10-11,27H,8-9,12-13H2,1-3H3/t21-/m1/s1
InChIKeyCLRHSTYIBSHKLL-OAQYLSRUSA-N
MW444.95 g/mol
LogP6.34
Rot. Bonds6

About (2S)-4-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-1,1,1-trifluoro-4-methyl-2-[(4-methylphenyl)sulfanylmethyl]pentan-2-ol

(2S)-4-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-1,1,1-trifluoro-4-methyl-2-[(4-methylphenyl)sulfanylmethyl]pentan-2-ol (PubChem CID 69419561) has the molecular formula C22H24ClF3O2S and a molecular weight of 444.95 g/mol. Its IUPAC name is (2S)-4-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-1,1,1-trifluoro-4-methyl-2-[(4-methylphenyl)sulfanylmethyl]pentan-2-ol.

Molecular Properties

Compound Name(2S)-4-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-1,1,1-trifluoro-4-methyl-2-[(4-methylphenyl)sulfanylmethyl]pentan-2-ol
PubChem CID69419561
Molecular FormulaC22H24ClF3O2S
Molecular Weight444.95 g/mol
Exact Mass444.11
IUPAC Name(2S)-4-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-1,1,1-trifluoro-4-methyl-2-[(4-methylphenyl)sulfanylmethyl]pentan-2-ol
SMILESCc1ccc(SC[C@](O)(CC(C)(C)c2cc(Cl)cc3c2OCC3)C(F)(F)F)cc1
InChIInChI=1S/C22H24ClF3O2S/c1-14-4-6-17(7-5-14)29-13-21(27,22(24,25)26)12-20(2,3)18-11-16(23)10-15-8-9-28-19(15)18/h4-7,10-11,27H,8-9,12-13H2,1-3H3/t21-/m1/s1
InChIKeyCLRHSTYIBSHKLL-OAQYLSRUSA-N
XLogP6.34
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.95
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-1,1,1-trifluoro-4-methyl-2-[(4-methylphenyl)sulfanylmethyl]pentan-2-ol?
The IUPAC name of (2S)-4-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-1,1,1-trifluoro-4-methyl-2-[(4-methylphenyl)sulfanylmethyl]pentan-2-ol (CID 69419561) is (2S)-4-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-1,1,1-trifluoro-4-methyl-2-[(4-methylphenyl)sulfanylmethyl]pentan-2-ol.
What is the SMILES notation for (2S)-4-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-1,1,1-trifluoro-4-methyl-2-[(4-methylphenyl)sulfanylmethyl]pentan-2-ol?
The canonical SMILES for (2S)-4-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-1,1,1-trifluoro-4-methyl-2-[(4-methylphenyl)sulfanylmethyl]pentan-2-ol is Cc1ccc(SC[C@](O)(CC(C)(C)c2cc(Cl)cc3c2OCC3)C(F)(F)F)cc1.
What is the InChIKey of (2S)-4-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-1,1,1-trifluoro-4-methyl-2-[(4-methylphenyl)sulfanylmethyl]pentan-2-ol?
The InChIKey is CLRHSTYIBSHKLL-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H24ClF3O2S/c1-14-4-6-17(7-5-14)29-13-21(27,22(24,25)26)12-20(2,3)18-11-16(23)10-15-8-9-28-19(15)18/h4-7,10-11,27H,8-9,12-13H2,1-3H3/t21-/m1/s1.
What are the key properties of (2S)-4-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-1,1,1-trifluoro-4-methyl-2-[(4-methylphenyl)sulfanylmethyl]pentan-2-ol?
(2S)-4-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-1,1,1-trifluoro-4-methyl-2-[(4-methylphenyl)sulfanylmethyl]pentan-2-ol has a molecular weight of 444.95 g/mol, XLogP of 6.34, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-1,1,1-trifluoro-4-methyl-2-[(4-methylphenyl)sulfanylmethyl]pentan-2-ol is sourced from PubChem (CID 69419561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).