4-tert-butyl-2-methyl-1-phenylsulfanylbenzene

C17H20S — CID 134392387

IUPAC4-tert-butyl-2-methyl-1-phenylsulfanylbenzene
SMILESCc1cc(C(C)(C)C)ccc1Sc1ccccc1
InChIInChI=1S/C17H20S/c1-13-12-14(17(2,3)4)10-11-16(13)18-15-8-6-5-7-9-15/h5-12H,1-4H3
InChIKeyJMOSCAOWVVIIGK-UHFFFAOYSA-N
MW256.41 g/mol
LogP5.44
Rot. Bonds2

About 4-tert-butyl-2-methyl-1-phenylsulfanylbenzene

4-tert-butyl-2-methyl-1-phenylsulfanylbenzene (PubChem CID 134392387) has the molecular formula C17H20S and a molecular weight of 256.41 g/mol. Its IUPAC name is 4-tert-butyl-2-methyl-1-phenylsulfanylbenzene.

Molecular Properties

Compound Name4-tert-butyl-2-methyl-1-phenylsulfanylbenzene
PubChem CID134392387
Molecular FormulaC17H20S
Molecular Weight256.41 g/mol
Exact Mass256.13
IUPAC Name4-tert-butyl-2-methyl-1-phenylsulfanylbenzene
SMILESCc1cc(C(C)(C)C)ccc1Sc1ccccc1
InChIInChI=1S/C17H20S/c1-13-12-14(17(2,3)4)10-11-16(13)18-15-8-6-5-7-9-15/h5-12H,1-4H3
InChIKeyJMOSCAOWVVIIGK-UHFFFAOYSA-N
XLogP5.44
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500256.41
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4-tert-Butyl-o-thiocresol
CID 84988
Mesityl sulfone
CID 345612
4,4'-Bis-methylsulfanyl-biphenyl
CID 618859
1,3,5-Trimethyl-2-(4-methylphenyl)sulfonylbenzene
CID 272513
Benzene, 1-methyl-4-(phenylthio)-
CID 138011
4-Tert-butylphenyl methyl sulfide
CID 138968
Benzene, 1-methyl-2-(phenylthio)-
CID 139652
Di-2,4-xylyl sulfone
CID 78859
2,4-Dimethylthioanisole
CID 305841
Alpha,alpha-dimethylbenzyl phenyl sulfide
CID 576894
4,4'-Bis(ethylthio)biphenyl
CID 4026825
1-Methyl-2-tritylsulfanylbenzene
CID 408597

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-methyl-1-phenylsulfanylbenzene?
The IUPAC name of 4-tert-butyl-2-methyl-1-phenylsulfanylbenzene (CID 134392387) is 4-tert-butyl-2-methyl-1-phenylsulfanylbenzene.
What is the SMILES notation for 4-tert-butyl-2-methyl-1-phenylsulfanylbenzene?
The canonical SMILES for 4-tert-butyl-2-methyl-1-phenylsulfanylbenzene is Cc1cc(C(C)(C)C)ccc1Sc1ccccc1.
What is the InChIKey of 4-tert-butyl-2-methyl-1-phenylsulfanylbenzene?
The InChIKey is JMOSCAOWVVIIGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20S/c1-13-12-14(17(2,3)4)10-11-16(13)18-15-8-6-5-7-9-15/h5-12H,1-4H3.
What are the key properties of 4-tert-butyl-2-methyl-1-phenylsulfanylbenzene?
4-tert-butyl-2-methyl-1-phenylsulfanylbenzene has a molecular weight of 256.41 g/mol, XLogP of 5.44, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-methyl-1-phenylsulfanylbenzene is sourced from PubChem (CID 134392387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).