1-(tert-butyldisulfanyl)-4-ethenylbenzene

C12H16S2 — CID 118023174

IUPAC1-(tert-butyldisulfanyl)-4-ethenylbenzene
SMILESC=Cc1ccc(SSC(C)(C)C)cc1
InChIInChI=1S/C12H16S2/c1-5-10-6-8-11(9-7-10)13-14-12(2,3)4/h5-9H,1H2,2-4H3
InChIKeyLKKQBUYINLTDPC-UHFFFAOYSA-N
MW224.39 g/mol
LogP4.87
Rot. Bonds3

About 1-(tert-butyldisulfanyl)-4-ethenylbenzene

1-(tert-butyldisulfanyl)-4-ethenylbenzene (PubChem CID 118023174) has the molecular formula C12H16S2 and a molecular weight of 224.39 g/mol. Its IUPAC name is 1-(tert-butyldisulfanyl)-4-ethenylbenzene.

Molecular Properties

Compound Name1-(tert-butyldisulfanyl)-4-ethenylbenzene
PubChem CID118023174
Molecular FormulaC12H16S2
Molecular Weight224.39 g/mol
Exact Mass224.07
IUPAC Name1-(tert-butyldisulfanyl)-4-ethenylbenzene
SMILESC=Cc1ccc(SSC(C)(C)C)cc1
InChIInChI=1S/C12H16S2/c1-5-10-6-8-11(9-7-10)13-14-12(2,3)4/h5-9H,1H2,2-4H3
InChIKeyLKKQBUYINLTDPC-UHFFFAOYSA-N
XLogP4.87
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.39
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}

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Related Compounds

1-ethenyl-4-[(4-ethenylphenyl)trisulfanyl]benzene
CID 141234913
1-ethenyl-4-hydroxysulfanylbenzene;2-methylpropan-2-ol
CID 142446449
1-tert-butyl-4-ethenylbenzene
CID 15627
1-(1,1-difluoroethyl)-4-ethenylbenzene
CID 59554717
1-(2-chloropropan-2-yl)-4-ethenylbenzene
CID 19761581
ethane;N-(4-ethenylphenyl)sulfanyl-1,1,1-trifluoromethanesulfonamide
CID 144815079
1-(3,4-dimethylpent-1-en-3-yl)-4-ethenylbenzene
CID 144582721
1-ethenyl-4-[(2-methylpropan-2-yl)oxy]benzene
CID 158836973
2-(4-ethenylphenyl)propan-2-amine;hydrochloride
CID 173390988
1-ethenyl-4-[(2-methylpropan-2-yl)oxy]benzene
CID 577531
1-(1,1-dimethoxyethyl)-4-ethenylbenzene
CID 174389278
1,4-bis[(4-ethenylphenyl)methylsulfanyl]benzene
CID 14745002

Frequently Asked Questions

What is the IUPAC name of 1-(tert-butyldisulfanyl)-4-ethenylbenzene?
The IUPAC name of 1-(tert-butyldisulfanyl)-4-ethenylbenzene (CID 118023174) is 1-(tert-butyldisulfanyl)-4-ethenylbenzene.
What is the SMILES notation for 1-(tert-butyldisulfanyl)-4-ethenylbenzene?
The canonical SMILES for 1-(tert-butyldisulfanyl)-4-ethenylbenzene is C=Cc1ccc(SSC(C)(C)C)cc1.
What is the InChIKey of 1-(tert-butyldisulfanyl)-4-ethenylbenzene?
The InChIKey is LKKQBUYINLTDPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16S2/c1-5-10-6-8-11(9-7-10)13-14-12(2,3)4/h5-9H,1H2,2-4H3.
What are the key properties of 1-(tert-butyldisulfanyl)-4-ethenylbenzene?
1-(tert-butyldisulfanyl)-4-ethenylbenzene has a molecular weight of 224.39 g/mol, XLogP of 4.87, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(tert-butyldisulfanyl)-4-ethenylbenzene is sourced from PubChem (CID 118023174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).