1-chloro-4-[2-methyl-1-[(3-phenylsulfanylphenyl)methoxy]propan-2-yl]benzene

C23H23ClOS — CID 3067122

IUPAC1-chloro-4-[2-methyl-1-[(3-phenylsulfanylphenyl)methoxy]propan-2-yl]benzene
SMILESCC(C)(COCc1cccc(Sc2ccccc2)c1)c1ccc(Cl)cc1
InChIInChI=1S/C23H23ClOS/c1-23(2,19-11-13-20(24)14-12-19)17-25-16-18-7-6-10-22(15-18)26-21-8-4-3-5-9-21/h3-15H,16-17H2,1-2H3
InChIKeyUQMKJXROQWLADA-UHFFFAOYSA-N
MW382.96 g/mol
LogP6.99
Rot. Bonds7

About 1-chloro-4-[2-methyl-1-[(3-phenylsulfanylphenyl)methoxy]propan-2-yl]benzene

1-chloro-4-[2-methyl-1-[(3-phenylsulfanylphenyl)methoxy]propan-2-yl]benzene (PubChem CID 3067122) has the molecular formula C23H23ClOS and a molecular weight of 382.96 g/mol. Its IUPAC name is 1-chloro-4-[2-methyl-1-[(3-phenylsulfanylphenyl)methoxy]propan-2-yl]benzene.

Molecular Properties

Compound Name1-chloro-4-[2-methyl-1-[(3-phenylsulfanylphenyl)methoxy]propan-2-yl]benzene
PubChem CID3067122
Molecular FormulaC23H23ClOS
Molecular Weight382.96 g/mol
Exact Mass382.12
IUPAC Name1-chloro-4-[2-methyl-1-[(3-phenylsulfanylphenyl)methoxy]propan-2-yl]benzene
SMILESCC(C)(COCc1cccc(Sc2ccccc2)c1)c1ccc(Cl)cc1
InChIInChI=1S/C23H23ClOS/c1-23(2,19-11-13-20(24)14-12-19)17-25-16-18-7-6-10-22(15-18)26-21-8-4-3-5-9-21/h3-15H,16-17H2,1-2H3
InChIKeyUQMKJXROQWLADA-UHFFFAOYSA-N
XLogP6.99
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.96
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Benzene, 1-((2-(4-chlorophenyl)-2-methylpropoxy)methyl)-3-(phenylmethyl)-
CID 3067142
4-[[2-(4-Chlorophenyl)-3,3,3-trifluoropropoxy]methyl]-1-fluoro-2-phenylsulfanylbenzene
CID 20036696
1-Fluoro-3-[3-[[2-methyl-2-(3-methylphenyl)propoxy]methyl]phenyl]sulfanylbenzene
CID 20247082
1-Chloro-4-[1-[[3-(4-fluorophenyl)sulfanylphenyl]methoxy]-2-methylpropan-2-yl]benzene
CID 20247111
(2R,4R)-2-(4-chlorophenyl)-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane
CID 118432375
2-(4-Chlorophenyl)-4-methyl-4-[[3-(trifluoromethyl)phenyl]sulfonyl]-tetrahydro-pyran
CID 118432376
(2R,4S)-2-(4-chlorophenyl)-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane
CID 118432431
6-(4-Chlorophenyl)-2,2-dimethyl-4-((3-(trifluoromethyl)phenyl)thio)tetrahydro-2H-pyran
CID 118432452
(2S,4R)-2-(4-chlorophenyl)-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane
CID 118432505
2-(4-chloro-2-methylphenyl)-4-(3-(trifluoromethyl)phenylthio)tetrahydro-2H-pyran
CID 118432508
2-(4-Chlorophenyl)-5-[3-(trifluoromethyl)phenyl]sulfanyloxane
CID 118432527
2-(4-chlorophenyl)-2-methyl-4-((3-(trifluoromethyl)phenyl)thio)tetrahydro-2H-pyran
CID 118432531

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-[2-methyl-1-[(3-phenylsulfanylphenyl)methoxy]propan-2-yl]benzene?
The IUPAC name of 1-chloro-4-[2-methyl-1-[(3-phenylsulfanylphenyl)methoxy]propan-2-yl]benzene (CID 3067122) is 1-chloro-4-[2-methyl-1-[(3-phenylsulfanylphenyl)methoxy]propan-2-yl]benzene.
What is the SMILES notation for 1-chloro-4-[2-methyl-1-[(3-phenylsulfanylphenyl)methoxy]propan-2-yl]benzene?
The canonical SMILES for 1-chloro-4-[2-methyl-1-[(3-phenylsulfanylphenyl)methoxy]propan-2-yl]benzene is CC(C)(COCc1cccc(Sc2ccccc2)c1)c1ccc(Cl)cc1.
What is the InChIKey of 1-chloro-4-[2-methyl-1-[(3-phenylsulfanylphenyl)methoxy]propan-2-yl]benzene?
The InChIKey is UQMKJXROQWLADA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClOS/c1-23(2,19-11-13-20(24)14-12-19)17-25-16-18-7-6-10-22(15-18)26-21-8-4-3-5-9-21/h3-15H,16-17H2,1-2H3.
What are the key properties of 1-chloro-4-[2-methyl-1-[(3-phenylsulfanylphenyl)methoxy]propan-2-yl]benzene?
1-chloro-4-[2-methyl-1-[(3-phenylsulfanylphenyl)methoxy]propan-2-yl]benzene has a molecular weight of 382.96 g/mol, XLogP of 6.99, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-[2-methyl-1-[(3-phenylsulfanylphenyl)methoxy]propan-2-yl]benzene is sourced from PubChem (CID 3067122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).