2-[2-[(1R)-5-benzylsulfanyl-2,3-dihydro-1H-inden-1-yl]-5-(trifluoromethyl)phenyl]ethanol

C25H23F3OS — CID 154031689

IUPAC2-[2-[(1R)-5-benzylsulfanyl-2,3-dihydro-1H-inden-1-yl]-5-(trifluoromethyl)phenyl]ethanol
SMILESOCCc1cc(C(F)(F)F)ccc1[C@H]1CCc2cc(SCc3ccccc3)ccc21
InChIInChI=1S/C25H23F3OS/c26-25(27,28)20-7-10-22(19(14-20)12-13-29)24-9-6-18-15-21(8-11-23(18)24)30-16-17-4-2-1-3-5-17/h1-5,7-8,10-11,14-15,24,29H,6,9,12-13,16H2/t24-/m1/s1
InChIKeyQBCUFIITCNNUCG-XMMPIXPASA-N
MW428.52 g/mol
LogP6.61
Rot. Bonds6

About 2-[2-[(1R)-5-benzylsulfanyl-2,3-dihydro-1H-inden-1-yl]-5-(trifluoromethyl)phenyl]ethanol

2-[2-[(1R)-5-benzylsulfanyl-2,3-dihydro-1H-inden-1-yl]-5-(trifluoromethyl)phenyl]ethanol (PubChem CID 154031689) has the molecular formula C25H23F3OS and a molecular weight of 428.52 g/mol. Its IUPAC name is 2-[2-[(1R)-5-benzylsulfanyl-2,3-dihydro-1H-inden-1-yl]-5-(trifluoromethyl)phenyl]ethanol.

Molecular Properties

Compound Name2-[2-[(1R)-5-benzylsulfanyl-2,3-dihydro-1H-inden-1-yl]-5-(trifluoromethyl)phenyl]ethanol
PubChem CID154031689
Molecular FormulaC25H23F3OS
Molecular Weight428.52 g/mol
Exact Mass428.14
IUPAC Name2-[2-[(1R)-5-benzylsulfanyl-2,3-dihydro-1H-inden-1-yl]-5-(trifluoromethyl)phenyl]ethanol
SMILESOCCc1cc(C(F)(F)F)ccc1[C@H]1CCc2cc(SCc3ccccc3)ccc21
InChIInChI=1S/C25H23F3OS/c26-25(27,28)20-7-10-22(19(14-20)12-13-29)24-9-6-18-15-21(8-11-23(18)24)30-16-17-4-2-1-3-5-17/h1-5,7-8,10-11,14-15,24,29H,6,9,12-13,16H2/t24-/m1/s1
InChIKeyQBCUFIITCNNUCG-XMMPIXPASA-N
XLogP6.61
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.52
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-[2-[(1R)-5-benzylsulfanyl-2,3-dihydro-1H-inden-1-yl]-5-(trifluoromethyl)phenyl]ethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-benzyl-7-(trifluoromethyl)-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]isoindole
CID 19793261
5-benzylsulfanyl-2,3-dihydro-1H-inden-2-ol
CID 142423987
5-benzylsulfanyl-2,3-dihydro-1H-indene;1-methyl-5-[3-(trifluoromethyl)phenyl]pyrazole
CID 142423988
(1S)-1-(4-fluorophenyl)-5-(trifluoromethyl)-2,3-dihydro-1H-indene
CID 162577520
[6-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]methanol
CID 14114278
4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]thiophene-2-carboxylic acid
CID 79139166
(1R)-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-ol
CID 29415647
2-[2-[3-(trifluoromethyl)phenyl]phenyl]ethanol
CID 122476365
2-[(1R)-6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]benzamide
CID 140712238
5-[(1R)-5-[2-(aminomethyl)-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]-4-hydroxy-3H-1,3-thiazol-2-one
CID 91141545
methyl 3-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]benzoate
CID 2780639
6-benzylsulfanyl-3-hydroxy-1-methyl-3H-indol-2-one
CID 81309451

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1R)-5-benzylsulfanyl-2,3-dihydro-1H-inden-1-yl]-5-(trifluoromethyl)phenyl]ethanol?
The IUPAC name of 2-[2-[(1R)-5-benzylsulfanyl-2,3-dihydro-1H-inden-1-yl]-5-(trifluoromethyl)phenyl]ethanol (CID 154031689) is 2-[2-[(1R)-5-benzylsulfanyl-2,3-dihydro-1H-inden-1-yl]-5-(trifluoromethyl)phenyl]ethanol.
What is the SMILES notation for 2-[2-[(1R)-5-benzylsulfanyl-2,3-dihydro-1H-inden-1-yl]-5-(trifluoromethyl)phenyl]ethanol?
The canonical SMILES for 2-[2-[(1R)-5-benzylsulfanyl-2,3-dihydro-1H-inden-1-yl]-5-(trifluoromethyl)phenyl]ethanol is OCCc1cc(C(F)(F)F)ccc1[C@H]1CCc2cc(SCc3ccccc3)ccc21.
What is the InChIKey of 2-[2-[(1R)-5-benzylsulfanyl-2,3-dihydro-1H-inden-1-yl]-5-(trifluoromethyl)phenyl]ethanol?
The InChIKey is QBCUFIITCNNUCG-XMMPIXPASA-N. The full InChI is InChI=1S/C25H23F3OS/c26-25(27,28)20-7-10-22(19(14-20)12-13-29)24-9-6-18-15-21(8-11-23(18)24)30-16-17-4-2-1-3-5-17/h1-5,7-8,10-11,14-15,24,29H,6,9,12-13,16H2/t24-/m1/s1.
What are the key properties of 2-[2-[(1R)-5-benzylsulfanyl-2,3-dihydro-1H-inden-1-yl]-5-(trifluoromethyl)phenyl]ethanol?
2-[2-[(1R)-5-benzylsulfanyl-2,3-dihydro-1H-inden-1-yl]-5-(trifluoromethyl)phenyl]ethanol has a molecular weight of 428.52 g/mol, XLogP of 6.61, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1R)-5-benzylsulfanyl-2,3-dihydro-1H-inden-1-yl]-5-(trifluoromethyl)phenyl]ethanol is sourced from PubChem (CID 154031689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).