1-[(4-tert-butylphenyl)methylsulfanylsulfonyl]-4-methylbenzene

C18H22O2S2 — CID 164612236

IUPAC1-[(4-tert-butylphenyl)methylsulfanylsulfonyl]-4-methylbenzene
SMILESCc1ccc(S(=O)(=O)SCc2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C18H22O2S2/c1-14-5-11-17(12-6-14)22(19,20)21-13-15-7-9-16(10-8-15)18(2,3)4/h5-12H,13H2,1-4H3
InChIKeyOQUDAZIWXWUCRZ-UHFFFAOYSA-N
MW334.51 g/mol
LogP4.91
Rot. Bonds4

About 1-[(4-tert-butylphenyl)methylsulfanylsulfonyl]-4-methylbenzene

1-[(4-tert-butylphenyl)methylsulfanylsulfonyl]-4-methylbenzene (PubChem CID 164612236) has the molecular formula C18H22O2S2 and a molecular weight of 334.51 g/mol. Its IUPAC name is 1-[(4-tert-butylphenyl)methylsulfanylsulfonyl]-4-methylbenzene.

Molecular Properties

Compound Name1-[(4-tert-butylphenyl)methylsulfanylsulfonyl]-4-methylbenzene
PubChem CID164612236
Molecular FormulaC18H22O2S2
Molecular Weight334.51 g/mol
Exact Mass334.11
IUPAC Name1-[(4-tert-butylphenyl)methylsulfanylsulfonyl]-4-methylbenzene
SMILESCc1ccc(S(=O)(=O)SCc2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C18H22O2S2/c1-14-5-11-17(12-6-14)22(19,20)21-13-15-7-9-16(10-8-15)18(2,3)4/h5-12H,13H2,1-4H3
InChIKeyOQUDAZIWXWUCRZ-UHFFFAOYSA-N
XLogP4.91
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.51
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[(4-tert-butylphenyl)methylsulfanylsulfonyl]-4-methylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(4-tert-butylphenyl)methylsulfanylsulfonyl]-4-methylbenzene?
The IUPAC name of 1-[(4-tert-butylphenyl)methylsulfanylsulfonyl]-4-methylbenzene (CID 164612236) is 1-[(4-tert-butylphenyl)methylsulfanylsulfonyl]-4-methylbenzene.
What is the SMILES notation for 1-[(4-tert-butylphenyl)methylsulfanylsulfonyl]-4-methylbenzene?
The canonical SMILES for 1-[(4-tert-butylphenyl)methylsulfanylsulfonyl]-4-methylbenzene is Cc1ccc(S(=O)(=O)SCc2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of 1-[(4-tert-butylphenyl)methylsulfanylsulfonyl]-4-methylbenzene?
The InChIKey is OQUDAZIWXWUCRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O2S2/c1-14-5-11-17(12-6-14)22(19,20)21-13-15-7-9-16(10-8-15)18(2,3)4/h5-12H,13H2,1-4H3.
What are the key properties of 1-[(4-tert-butylphenyl)methylsulfanylsulfonyl]-4-methylbenzene?
1-[(4-tert-butylphenyl)methylsulfanylsulfonyl]-4-methylbenzene has a molecular weight of 334.51 g/mol, XLogP of 4.91, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-tert-butylphenyl)methylsulfanylsulfonyl]-4-methylbenzene is sourced from PubChem (CID 164612236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).