(2S)-4-benzyl-2-[(S)-(4-chlorocyclohexa-1,5-dien-1-yl)-[2-(trifluoromethyl)phenyl]sulfanylmethyl]morpholine

C25H25ClF3NOS — CID 163761809

IUPAC(2S)-4-benzyl-2-[(S)-(4-chlorocyclohexa-1,5-dien-1-yl)-[2-(trifluoromethyl)phenyl]sulfanylmethyl]morpholine
SMILESFC(F)(F)c1ccccc1S[C@@H](C1=CCC(Cl)C=C1)[C@@H]1CN(Cc2ccccc2)CCO1
InChIInChI=1S/C25H25ClF3NOS/c26-20-12-10-19(11-13-20)24(32-23-9-5-4-8-21(23)25(27,28)29)22-17-30(14-15-31-22)16-18-6-2-1-3-7-18/h1-12,20,22,24H,13-17H2/t20?,22-,24-/m0/s1
InChIKeyLYUPMWBXMNZNGK-HEIGWGIGSA-N
MW480.00 g/mol
LogP6.56
Rot. Bonds6

About (2S)-4-benzyl-2-[(S)-(4-chlorocyclohexa-1,5-dien-1-yl)-[2-(trifluoromethyl)phenyl]sulfanylmethyl]morpholine

(2S)-4-benzyl-2-[(S)-(4-chlorocyclohexa-1,5-dien-1-yl)-[2-(trifluoromethyl)phenyl]sulfanylmethyl]morpholine (PubChem CID 163761809) has the molecular formula C25H25ClF3NOS and a molecular weight of 480.00 g/mol. Its IUPAC name is (2S)-4-benzyl-2-[(S)-(4-chlorocyclohexa-1,5-dien-1-yl)-[2-(trifluoromethyl)phenyl]sulfanylmethyl]morpholine.

Molecular Properties

Compound Name(2S)-4-benzyl-2-[(S)-(4-chlorocyclohexa-1,5-dien-1-yl)-[2-(trifluoromethyl)phenyl]sulfanylmethyl]morpholine
PubChem CID163761809
Molecular FormulaC25H25ClF3NOS
Molecular Weight480.00 g/mol
Exact Mass479.13
IUPAC Name(2S)-4-benzyl-2-[(S)-(4-chlorocyclohexa-1,5-dien-1-yl)-[2-(trifluoromethyl)phenyl]sulfanylmethyl]morpholine
SMILESFC(F)(F)c1ccccc1S[C@@H](C1=CCC(Cl)C=C1)[C@@H]1CN(Cc2ccccc2)CCO1
InChIInChI=1S/C25H25ClF3NOS/c26-20-12-10-19(11-13-20)24(32-23-9-5-4-8-21(23)25(27,28)29)22-17-30(14-15-31-22)16-18-6-2-1-3-7-18/h1-12,20,22,24H,13-17H2/t20?,22-,24-/m0/s1
InChIKeyLYUPMWBXMNZNGK-HEIGWGIGSA-N
XLogP6.56
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.00
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze (2S)-4-benzyl-2-[(S)-(4-chlorocyclohexa-1,5-dien-1-yl)-[2-(trifluoromethyl)phenyl]sulfanylmethyl]morpholine 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

(2S)-4-benzyl-2-[(2-fluorophenyl)-(2-methoxyphenyl)sulfanylmethyl]morpholine
CID 69130802
(1S)-1-[(2S)-4-benzylmorpholin-2-yl]ethanamine
CID 95396414
(2R)-4-benzyl-2-[1-phenyl-2-[2-(trifluoromethylsulfanyl)phenyl]ethyl]morpholine
CID 70333735
(S)-[(2S)-4-benzylmorpholin-2-yl]-cyclohexa-1,5-dien-1-ylmethanol
CID 143010852
(R)-[(2S)-4-benzylmorpholin-2-yl]-phenylmethanol
CID 58997973
(R)-[(2R)-4-benzylmorpholin-2-yl]-phenylmethanol
CID 58997974
CID 89203711
CID 89203711
[(2R)-4-benzylmorpholin-2-yl]-(4-fluorophenyl)methanol
CID 69431465
[(2R)-4-benzylmorpholin-2-yl]-(2-fluorophenyl)methanol
CID 69432470
4-benzyl-2-[1-phenyl-2-[2-(trifluoromethyl)phenyl]ethenyl]morpholine
CID 68901591
4-(4-benzylmorpholin-2-yl)-3-(trifluoromethyl)phenol
CID 66654055
(2R)-4-benzyl-2-[bromo-(4-chlorophenyl)methyl]morpholine
CID 69434313

Frequently Asked Questions

What is the IUPAC name of (2S)-4-benzyl-2-[(S)-(4-chlorocyclohexa-1,5-dien-1-yl)-[2-(trifluoromethyl)phenyl]sulfanylmethyl]morpholine?
The IUPAC name of (2S)-4-benzyl-2-[(S)-(4-chlorocyclohexa-1,5-dien-1-yl)-[2-(trifluoromethyl)phenyl]sulfanylmethyl]morpholine (CID 163761809) is (2S)-4-benzyl-2-[(S)-(4-chlorocyclohexa-1,5-dien-1-yl)-[2-(trifluoromethyl)phenyl]sulfanylmethyl]morpholine.
What is the SMILES notation for (2S)-4-benzyl-2-[(S)-(4-chlorocyclohexa-1,5-dien-1-yl)-[2-(trifluoromethyl)phenyl]sulfanylmethyl]morpholine?
The canonical SMILES for (2S)-4-benzyl-2-[(S)-(4-chlorocyclohexa-1,5-dien-1-yl)-[2-(trifluoromethyl)phenyl]sulfanylmethyl]morpholine is FC(F)(F)c1ccccc1S[C@@H](C1=CCC(Cl)C=C1)[C@@H]1CN(Cc2ccccc2)CCO1.
What is the InChIKey of (2S)-4-benzyl-2-[(S)-(4-chlorocyclohexa-1,5-dien-1-yl)-[2-(trifluoromethyl)phenyl]sulfanylmethyl]morpholine?
The InChIKey is LYUPMWBXMNZNGK-HEIGWGIGSA-N. The full InChI is InChI=1S/C25H25ClF3NOS/c26-20-12-10-19(11-13-20)24(32-23-9-5-4-8-21(23)25(27,28)29)22-17-30(14-15-31-22)16-18-6-2-1-3-7-18/h1-12,20,22,24H,13-17H2/t20?,22-,24-/m0/s1.
What are the key properties of (2S)-4-benzyl-2-[(S)-(4-chlorocyclohexa-1,5-dien-1-yl)-[2-(trifluoromethyl)phenyl]sulfanylmethyl]morpholine?
(2S)-4-benzyl-2-[(S)-(4-chlorocyclohexa-1,5-dien-1-yl)-[2-(trifluoromethyl)phenyl]sulfanylmethyl]morpholine has a molecular weight of 480.00 g/mol, XLogP of 6.56, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-benzyl-2-[(S)-(4-chlorocyclohexa-1,5-dien-1-yl)-[2-(trifluoromethyl)phenyl]sulfanylmethyl]morpholine is sourced from PubChem (CID 163761809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).