1-tert-butyl-4-[1-[4-(2-methylsulfanylethyl)phenyl]ethenyl]benzene

C21H26S — CID 144998088

IUPAC1-tert-butyl-4-[1-[4-(2-methylsulfanylethyl)phenyl]ethenyl]benzene
SMILESC=C(c1ccc(CCSC)cc1)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H26S/c1-16(18-8-6-17(7-9-18)14-15-22-5)19-10-12-20(13-11-19)21(2,3)4/h6-13H,1,14-15H2,2-5H3
InChIKeyGDASKYPTAOOQOW-UHFFFAOYSA-N
MW310.51 g/mol
LogP5.95
Rot. Bonds5

About 1-tert-butyl-4-[1-[4-(2-methylsulfanylethyl)phenyl]ethenyl]benzene

1-tert-butyl-4-[1-[4-(2-methylsulfanylethyl)phenyl]ethenyl]benzene (PubChem CID 144998088) has the molecular formula C21H26S and a molecular weight of 310.51 g/mol. Its IUPAC name is 1-tert-butyl-4-[1-[4-(2-methylsulfanylethyl)phenyl]ethenyl]benzene.

Molecular Properties

Compound Name1-tert-butyl-4-[1-[4-(2-methylsulfanylethyl)phenyl]ethenyl]benzene
PubChem CID144998088
Molecular FormulaC21H26S
Molecular Weight310.51 g/mol
Exact Mass310.18
IUPAC Name1-tert-butyl-4-[1-[4-(2-methylsulfanylethyl)phenyl]ethenyl]benzene
SMILESC=C(c1ccc(CCSC)cc1)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H26S/c1-16(18-8-6-17(7-9-18)14-15-22-5)19-10-12-20(13-11-19)21(2,3)4/h6-13H,1,14-15H2,2-5H3
InChIKeyGDASKYPTAOOQOW-UHFFFAOYSA-N
XLogP5.95
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.51
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

ethane;4-(2-methylsulfanylethyl)phenol
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CID 162424412
CID 162424412
1-(4-tert-butylphenyl)-3-(4-methylphenyl)propan-1-one
CID 105093699
1-(4-tert-butylphenyl)-5-phenylpentan-3-one
CID 71658450
1-(2-bromo-2-methylpropyl)-4-tert-butylbenzene
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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-[1-[4-(2-methylsulfanylethyl)phenyl]ethenyl]benzene?
The IUPAC name of 1-tert-butyl-4-[1-[4-(2-methylsulfanylethyl)phenyl]ethenyl]benzene (CID 144998088) is 1-tert-butyl-4-[1-[4-(2-methylsulfanylethyl)phenyl]ethenyl]benzene.
What is the SMILES notation for 1-tert-butyl-4-[1-[4-(2-methylsulfanylethyl)phenyl]ethenyl]benzene?
The canonical SMILES for 1-tert-butyl-4-[1-[4-(2-methylsulfanylethyl)phenyl]ethenyl]benzene is C=C(c1ccc(CCSC)cc1)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 1-tert-butyl-4-[1-[4-(2-methylsulfanylethyl)phenyl]ethenyl]benzene?
The InChIKey is GDASKYPTAOOQOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26S/c1-16(18-8-6-17(7-9-18)14-15-22-5)19-10-12-20(13-11-19)21(2,3)4/h6-13H,1,14-15H2,2-5H3.
What are the key properties of 1-tert-butyl-4-[1-[4-(2-methylsulfanylethyl)phenyl]ethenyl]benzene?
1-tert-butyl-4-[1-[4-(2-methylsulfanylethyl)phenyl]ethenyl]benzene has a molecular weight of 310.51 g/mol, XLogP of 5.95, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-[1-[4-(2-methylsulfanylethyl)phenyl]ethenyl]benzene is sourced from PubChem (CID 144998088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).