cyclohexa-1,3-dien-1-yl-ethyl-(4-methylphenyl)-phenyl-λ4-sulfane

C21H24S — CID 91345920

IUPACcyclohexa-1,3-dien-1-yl-ethyl-(4-methylphenyl)-phenyl-λ4-sulfane
SMILESCCS(C1=CC=CCC1)(c1ccccc1)c1ccc(C)cc1
InChIInChI=1S/C21H24S/c1-3-22(19-10-6-4-7-11-19,20-12-8-5-9-13-20)21-16-14-18(2)15-17-21/h4-8,10-12,14-17H,3,9,13H2,1-2H3
InChIKeyISMZKUGPOJWPMC-UHFFFAOYSA-N
MW308.49 g/mol
LogP6.47
Rot. Bonds4

About cyclohexa-1,3-dien-1-yl-ethyl-(4-methylphenyl)-phenyl-λ4-sulfane

cyclohexa-1,3-dien-1-yl-ethyl-(4-methylphenyl)-phenyl-λ4-sulfane (PubChem CID 91345920) has the molecular formula C21H24S and a molecular weight of 308.49 g/mol. Its IUPAC name is cyclohexa-1,3-dien-1-yl-ethyl-(4-methylphenyl)-phenyl-λ4-sulfane.

Molecular Properties

Compound Namecyclohexa-1,3-dien-1-yl-ethyl-(4-methylphenyl)-phenyl-λ4-sulfane
PubChem CID91345920
Molecular FormulaC21H24S
Molecular Weight308.49 g/mol
Exact Mass308.16
IUPAC Namecyclohexa-1,3-dien-1-yl-ethyl-(4-methylphenyl)-phenyl-λ4-sulfane
SMILESCCS(C1=CC=CCC1)(c1ccccc1)c1ccc(C)cc1
InChIInChI=1S/C21H24S/c1-3-22(19-10-6-4-7-11-19,20-12-8-5-9-13-20)21-16-14-18(2)15-17-21/h4-8,10-12,14-17H,3,9,13H2,1-2H3
InChIKeyISMZKUGPOJWPMC-UHFFFAOYSA-N
XLogP6.47
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.49
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1-butan-2-ylcyclohexa-1,3-diene;toluene;1,4-xylene
CID 144821200
cyclohexa-1,3-dien-1-yl-cyclohexa-1,5-dien-1-yl-methyl-phenyl-λ4-sulfane
CID 167148082
N-cyclohexa-1,3-dien-1-yl-4-[4-(4-methylphenyl)cyclohexa-1,3-dien-1-yl]-N-phenylaniline
CID 134171912
N-(4-cyclohexa-1,3-dien-1-ylphenyl)-4-methyl-N-(4-phenylphenyl)aniline
CID 143269273
tris(4-methylphenyl)-phenyl-λ4-sulfane
CID 70223944
1-cyclopenta-1,3-dien-1-yl-4-methylbenzene;toluene
CID 144640126
[2-(benzenesulfonyloxymethyl)-2-[(4-methylphenyl)sulfonyloxymethyl]butyl] 4-methylbenzenesulfonate
CID 71676369
4-methylbenzenesulfonic acid;4-[(triphenyl-λ4-sulfanyl)methyl]benzenesulfonate
CID 165043681
N-cyclohexa-1,3-dien-1-yl-N-phenyl-4-[4-(N-phenylanilino)phenyl]sulfonylaniline
CID 170319221
N-cyclohexa-1,3-dien-1-yl-N-(4-methylphenyl)naphthalen-1-amine
CID 129170977
(4-methylphenyl)sulfonylmethyl benzenesulfonate
CID 588187
1-(benzenesulfonyl)-2-(4-methylphenyl)sulfonylbenzene
CID 176904491

Frequently Asked Questions

What is the IUPAC name of cyclohexa-1,3-dien-1-yl-ethyl-(4-methylphenyl)-phenyl-λ4-sulfane?
The IUPAC name of cyclohexa-1,3-dien-1-yl-ethyl-(4-methylphenyl)-phenyl-λ4-sulfane (CID 91345920) is cyclohexa-1,3-dien-1-yl-ethyl-(4-methylphenyl)-phenyl-λ4-sulfane.
What is the SMILES notation for cyclohexa-1,3-dien-1-yl-ethyl-(4-methylphenyl)-phenyl-λ4-sulfane?
The canonical SMILES for cyclohexa-1,3-dien-1-yl-ethyl-(4-methylphenyl)-phenyl-λ4-sulfane is CCS(C1=CC=CCC1)(c1ccccc1)c1ccc(C)cc1.
What is the InChIKey of cyclohexa-1,3-dien-1-yl-ethyl-(4-methylphenyl)-phenyl-λ4-sulfane?
The InChIKey is ISMZKUGPOJWPMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24S/c1-3-22(19-10-6-4-7-11-19,20-12-8-5-9-13-20)21-16-14-18(2)15-17-21/h4-8,10-12,14-17H,3,9,13H2,1-2H3.
What are the key properties of cyclohexa-1,3-dien-1-yl-ethyl-(4-methylphenyl)-phenyl-λ4-sulfane?
cyclohexa-1,3-dien-1-yl-ethyl-(4-methylphenyl)-phenyl-λ4-sulfane has a molecular weight of 308.49 g/mol, XLogP of 6.47, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexa-1,3-dien-1-yl-ethyl-(4-methylphenyl)-phenyl-λ4-sulfane is sourced from PubChem (CID 91345920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).