1-tert-butyl-4-[2-(4-tert-butylphenyl)sulfanylethylsulfanyl]benzene

C22H30S2 — CID 12781251

IUPAC1-tert-butyl-4-[2-(4-tert-butylphenyl)sulfanylethylsulfanyl]benzene
SMILESCC(C)(C)c1ccc(SCCSc2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C22H30S2/c1-21(2,3)17-7-11-19(12-8-17)23-15-16-24-20-13-9-18(10-14-20)22(4,5)6/h7-14H,15-16H2,1-6H3
InChIKeyJUCJBLKUIUBYAC-UHFFFAOYSA-N
MW358.62 g/mol
LogP7.17
Rot. Bonds5

About 1-tert-butyl-4-[2-(4-tert-butylphenyl)sulfanylethylsulfanyl]benzene

1-tert-butyl-4-[2-(4-tert-butylphenyl)sulfanylethylsulfanyl]benzene (PubChem CID 12781251) has the molecular formula C22H30S2 and a molecular weight of 358.62 g/mol. Its IUPAC name is 1-tert-butyl-4-[2-(4-tert-butylphenyl)sulfanylethylsulfanyl]benzene.

Molecular Properties

Compound Name1-tert-butyl-4-[2-(4-tert-butylphenyl)sulfanylethylsulfanyl]benzene
PubChem CID12781251
Molecular FormulaC22H30S2
Molecular Weight358.62 g/mol
Exact Mass358.18
IUPAC Name1-tert-butyl-4-[2-(4-tert-butylphenyl)sulfanylethylsulfanyl]benzene
SMILESCC(C)(C)c1ccc(SCCSc2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C22H30S2/c1-21(2,3)17-7-11-19(12-8-17)23-15-16-24-20-13-9-18(10-14-20)22(4,5)6/h7-14H,15-16H2,1-6H3
InChIKeyJUCJBLKUIUBYAC-UHFFFAOYSA-N
XLogP7.17
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.62
LogP ≤ 57.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-tert-butyl-4-propylsulfanylbenzene
CID 86200196
4-(4-tert-butylphenyl)sulfanylbutyl-trimethylstannane
CID 12901380
2-[2-(4-tert-butylphenyl)sulfanylethoxy]ethanol
CID 61076775
N-[2-(4-tert-butylphenyl)sulfanylethyl]aniline
CID 63515630
4-[2-(4-tert-butylphenyl)sulfanylethyl]aniline
CID 43519822
5-(4-tert-butylphenyl)sulfanylpentan-2-one
CID 43425963
4-(4-tert-butylphenyl)sulfanylbutanoic acid
CID 20986950
N-[2-(4-tert-butylphenyl)sulfanylethyl]-4-chloroaniline
CID 63516291
N-[2-(4-tert-butylphenyl)sulfanylethyl]-3-methylbutan-1-amine
CID 63517424
4-[2-(4-tert-butylphenyl)sulfanylethoxy]aniline
CID 43366413
2-[2-[4-[2-[4-[2-(2-hydroxyethylsulfanyl)ethylsulfanyl]phenyl]propan-2-yl]phenyl]sulfanylethylsulfanyl]ethanol
CID 68572926
1-(4-tert-butylphenyl)sulfanyl-N,3,3-trimethylbutan-2-amine
CID 64648262

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-[2-(4-tert-butylphenyl)sulfanylethylsulfanyl]benzene?
The IUPAC name of 1-tert-butyl-4-[2-(4-tert-butylphenyl)sulfanylethylsulfanyl]benzene (CID 12781251) is 1-tert-butyl-4-[2-(4-tert-butylphenyl)sulfanylethylsulfanyl]benzene.
What is the SMILES notation for 1-tert-butyl-4-[2-(4-tert-butylphenyl)sulfanylethylsulfanyl]benzene?
The canonical SMILES for 1-tert-butyl-4-[2-(4-tert-butylphenyl)sulfanylethylsulfanyl]benzene is CC(C)(C)c1ccc(SCCSc2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of 1-tert-butyl-4-[2-(4-tert-butylphenyl)sulfanylethylsulfanyl]benzene?
The InChIKey is JUCJBLKUIUBYAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30S2/c1-21(2,3)17-7-11-19(12-8-17)23-15-16-24-20-13-9-18(10-14-20)22(4,5)6/h7-14H,15-16H2,1-6H3.
What are the key properties of 1-tert-butyl-4-[2-(4-tert-butylphenyl)sulfanylethylsulfanyl]benzene?
1-tert-butyl-4-[2-(4-tert-butylphenyl)sulfanylethylsulfanyl]benzene has a molecular weight of 358.62 g/mol, XLogP of 7.17, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-[2-(4-tert-butylphenyl)sulfanylethylsulfanyl]benzene is sourced from PubChem (CID 12781251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).