2-tert-butyl-1-chloro-3-[3-methyl-3-(3-methylsulfanylphenyl)butoxy]benzene

C22H29ClOS — CID 130253554

IUPAC2-tert-butyl-1-chloro-3-[3-methyl-3-(3-methylsulfanylphenyl)butoxy]benzene
SMILESCSc1cccc(C(C)(C)CCOc2cccc(Cl)c2C(C)(C)C)c1
InChIInChI=1S/C22H29ClOS/c1-21(2,3)20-18(23)11-8-12-19(20)24-14-13-22(4,5)16-9-7-10-17(15-16)25-6/h7-12,15H,13-14H2,1-6H3
InChIKeyPKPYAUAXXYGEBZ-UHFFFAOYSA-N
MW376.99 g/mol
LogP7.11
Rot. Bonds6

About 2-tert-butyl-1-chloro-3-[3-methyl-3-(3-methylsulfanylphenyl)butoxy]benzene

2-tert-butyl-1-chloro-3-[3-methyl-3-(3-methylsulfanylphenyl)butoxy]benzene (PubChem CID 130253554) has the molecular formula C22H29ClOS and a molecular weight of 376.99 g/mol. Its IUPAC name is 2-tert-butyl-1-chloro-3-[3-methyl-3-(3-methylsulfanylphenyl)butoxy]benzene.

Molecular Properties

Compound Name2-tert-butyl-1-chloro-3-[3-methyl-3-(3-methylsulfanylphenyl)butoxy]benzene
PubChem CID130253554
Molecular FormulaC22H29ClOS
Molecular Weight376.99 g/mol
Exact Mass376.16
IUPAC Name2-tert-butyl-1-chloro-3-[3-methyl-3-(3-methylsulfanylphenyl)butoxy]benzene
SMILESCSc1cccc(C(C)(C)CCOc2cccc(Cl)c2C(C)(C)C)c1
InChIInChI=1S/C22H29ClOS/c1-21(2,3)20-18(23)11-8-12-19(20)24-14-13-22(4,5)16-9-7-10-17(15-16)25-6/h7-12,15H,13-14H2,1-6H3
InChIKeyPKPYAUAXXYGEBZ-UHFFFAOYSA-N
XLogP7.11
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.99
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-Chloro-4-[[4-(methylthio)phenoxy]methyl]benzene
CID 19797095
1-(2-Chlorophenyl)-5-fluoro-2-methoxy-3-methylsulfanylbenzene
CID 59378216
2',6'-Dichloro-5-fluoro-2-methoxy-3-methylsulfanyl-biphenyl
CID 59378225
2-(3-Chlorophenyl)-4-[3-(4-fluorophenoxy)propylsulfanyl]-1-methoxybenzene
CID 91377794
2-[1-(4-Chlorophenyl)sulfanylcyclohexyl]-3-ethoxy-1,4-difluorobenzene
CID 143514203
1-Tert-butyl-2-[3-(2-chloro-4-fluorophenyl)-3-methylbutoxy]-4-fluorobenzene
CID 156090124
1-Tert-butyl-2-(2,2,3-trifluorobutoxy)benzene;1-chloro-4-ethylsulfanylbenzene;methane
CID 157598267
1-Tert-butyl-2-(2,2,3-trifluorobutoxy)benzene;1-chloro-4-ethylsulfanylbenzene
CID 158068175
1-Tert-butyl-4-[4-(4-chlorophenoxy)but-2-ynylsulfanyl]benzene
CID 290488
1-Chloro-2-[(4-ethoxyphenyl)methyl]-4-(methylthio)benzene
CID 154715923
2-[(2-Tert-butylphenoxy)methyl]-1-chloro-3-fluorobenzene
CID 64763496
1-[(2-Tert-butylphenoxy)methyl]-2-chloro-4-fluorobenzene
CID 64765891

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1-chloro-3-[3-methyl-3-(3-methylsulfanylphenyl)butoxy]benzene?
The IUPAC name of 2-tert-butyl-1-chloro-3-[3-methyl-3-(3-methylsulfanylphenyl)butoxy]benzene (CID 130253554) is 2-tert-butyl-1-chloro-3-[3-methyl-3-(3-methylsulfanylphenyl)butoxy]benzene.
What is the SMILES notation for 2-tert-butyl-1-chloro-3-[3-methyl-3-(3-methylsulfanylphenyl)butoxy]benzene?
The canonical SMILES for 2-tert-butyl-1-chloro-3-[3-methyl-3-(3-methylsulfanylphenyl)butoxy]benzene is CSc1cccc(C(C)(C)CCOc2cccc(Cl)c2C(C)(C)C)c1.
What is the InChIKey of 2-tert-butyl-1-chloro-3-[3-methyl-3-(3-methylsulfanylphenyl)butoxy]benzene?
The InChIKey is PKPYAUAXXYGEBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClOS/c1-21(2,3)20-18(23)11-8-12-19(20)24-14-13-22(4,5)16-9-7-10-17(15-16)25-6/h7-12,15H,13-14H2,1-6H3.
What are the key properties of 2-tert-butyl-1-chloro-3-[3-methyl-3-(3-methylsulfanylphenyl)butoxy]benzene?
2-tert-butyl-1-chloro-3-[3-methyl-3-(3-methylsulfanylphenyl)butoxy]benzene has a molecular weight of 376.99 g/mol, XLogP of 7.11, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1-chloro-3-[3-methyl-3-(3-methylsulfanylphenyl)butoxy]benzene is sourced from PubChem (CID 130253554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).