2-(2-chloro-4-methoxy-4-phenylbutyl)sulfanyl-1,3,5-trimethylbenzene

C20H25ClOS — CID 102415372

IUPAC2-(2-chloro-4-methoxy-4-phenylbutyl)sulfanyl-1,3,5-trimethylbenzene
SMILESCOC(CC(Cl)CSc1c(C)cc(C)cc1C)c1ccccc1
InChIInChI=1S/C20H25ClOS/c1-14-10-15(2)20(16(3)11-14)23-13-18(21)12-19(22-4)17-8-6-5-7-9-17/h5-11,18-19H,12-13H2,1-4H3
InChIKeyMUPHLBWRJOKPEP-UHFFFAOYSA-N
MW348.94 g/mol
LogP6.09
Rot. Bonds7

About 2-(2-chloro-4-methoxy-4-phenylbutyl)sulfanyl-1,3,5-trimethylbenzene

2-(2-chloro-4-methoxy-4-phenylbutyl)sulfanyl-1,3,5-trimethylbenzene (PubChem CID 102415372) has the molecular formula C20H25ClOS and a molecular weight of 348.94 g/mol. Its IUPAC name is 2-(2-chloro-4-methoxy-4-phenylbutyl)sulfanyl-1,3,5-trimethylbenzene.

Molecular Properties

Compound Name2-(2-chloro-4-methoxy-4-phenylbutyl)sulfanyl-1,3,5-trimethylbenzene
PubChem CID102415372
Molecular FormulaC20H25ClOS
Molecular Weight348.94 g/mol
Exact Mass348.13
IUPAC Name2-(2-chloro-4-methoxy-4-phenylbutyl)sulfanyl-1,3,5-trimethylbenzene
SMILESCOC(CC(Cl)CSc1c(C)cc(C)cc1C)c1ccccc1
InChIInChI=1S/C20H25ClOS/c1-14-10-15(2)20(16(3)11-14)23-13-18(21)12-19(22-4)17-8-6-5-7-9-17/h5-11,18-19H,12-13H2,1-4H3
InChIKeyMUPHLBWRJOKPEP-UHFFFAOYSA-N
XLogP6.09
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.94
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(1R,3S)-1,3,5,5-tetramethoxypentyl]benzene
CID 124630788
(2-methoxy-2-phenylethyl) thiocyanate
CID 150744738
(2R)-2-methoxy-2-phenylethanol
CID 6950345
benzene;[(1R)-1,2-dimethoxyethyl]benzene
CID 178156280
[(1S)-2-deuteriooxy-1-methoxyethyl]benzene
CID 140824843
1,2-bis(2-methoxy-2-phenylethyl)benzene
CID 90884874
2-(2,6-dimethylphenyl)sulfanyl-1-phenylethanol
CID 122222813
2-methoxy-1-(2-methoxy-4,6-dimethylphenyl)-2-phenylethanol
CID 106680320
1-(2-fluoro-4,6-dimethylphenyl)-2-methoxy-2-phenylethanol
CID 106881196
3-(3,5-dimethylphenyl)-1-methoxy-1-phenylpropan-2-ol
CID 116757000
1-(3,5-dimethylphenyl)-2-methoxy-2-phenylethanamine
CID 116772917
[(1S)-2-ethoxy-1-methoxyethyl]benzene
CID 155459528

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-methoxy-4-phenylbutyl)sulfanyl-1,3,5-trimethylbenzene?
The IUPAC name of 2-(2-chloro-4-methoxy-4-phenylbutyl)sulfanyl-1,3,5-trimethylbenzene (CID 102415372) is 2-(2-chloro-4-methoxy-4-phenylbutyl)sulfanyl-1,3,5-trimethylbenzene.
What is the SMILES notation for 2-(2-chloro-4-methoxy-4-phenylbutyl)sulfanyl-1,3,5-trimethylbenzene?
The canonical SMILES for 2-(2-chloro-4-methoxy-4-phenylbutyl)sulfanyl-1,3,5-trimethylbenzene is COC(CC(Cl)CSc1c(C)cc(C)cc1C)c1ccccc1.
What is the InChIKey of 2-(2-chloro-4-methoxy-4-phenylbutyl)sulfanyl-1,3,5-trimethylbenzene?
The InChIKey is MUPHLBWRJOKPEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClOS/c1-14-10-15(2)20(16(3)11-14)23-13-18(21)12-19(22-4)17-8-6-5-7-9-17/h5-11,18-19H,12-13H2,1-4H3.
What are the key properties of 2-(2-chloro-4-methoxy-4-phenylbutyl)sulfanyl-1,3,5-trimethylbenzene?
2-(2-chloro-4-methoxy-4-phenylbutyl)sulfanyl-1,3,5-trimethylbenzene has a molecular weight of 348.94 g/mol, XLogP of 6.09, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-methoxy-4-phenylbutyl)sulfanyl-1,3,5-trimethylbenzene is sourced from PubChem (CID 102415372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).