1-[(benzyldisulfanyl)-phenylmethyl]sulfonyl-4-methylbenzene

C21H20O2S3 — CID 13397753

IUPAC1-[(benzyldisulfanyl)-phenylmethyl]sulfonyl-4-methylbenzene
SMILESCc1ccc(S(=O)(=O)C(SSCc2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C21H20O2S3/c1-17-12-14-20(15-13-17)26(22,23)21(19-10-6-3-7-11-19)25-24-16-18-8-4-2-5-9-18/h2-15,21H,16H2,1H3
InChIKeyCZFRAVKLIMRWEV-UHFFFAOYSA-N
MW400.59 g/mol
LogP6.05
Rot. Bonds7

About 1-[(benzyldisulfanyl)-phenylmethyl]sulfonyl-4-methylbenzene

1-[(benzyldisulfanyl)-phenylmethyl]sulfonyl-4-methylbenzene (PubChem CID 13397753) has the molecular formula C21H20O2S3 and a molecular weight of 400.59 g/mol. Its IUPAC name is 1-[(benzyldisulfanyl)-phenylmethyl]sulfonyl-4-methylbenzene.

Molecular Properties

Compound Name1-[(benzyldisulfanyl)-phenylmethyl]sulfonyl-4-methylbenzene
PubChem CID13397753
Molecular FormulaC21H20O2S3
Molecular Weight400.59 g/mol
Exact Mass400.06
IUPAC Name1-[(benzyldisulfanyl)-phenylmethyl]sulfonyl-4-methylbenzene
SMILESCc1ccc(S(=O)(=O)C(SSCc2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C21H20O2S3/c1-17-12-14-20(15-13-17)26(22,23)21(19-10-6-3-7-11-19)25-24-16-18-8-4-2-5-9-18/h2-15,21H,16H2,1H3
InChIKeyCZFRAVKLIMRWEV-UHFFFAOYSA-N
XLogP6.05
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.59
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(benzenesulfonyl)-2-phenylethyl]-4-methylbenzene
CID 11313696
3-(4-methylphenyl)sulfonyl-3-phenylpropanal
CID 12538999
2-[(S)-(4-methylphenyl)sulfonyl-phenylmethyl]phenol
CID 177473349
N-(3-benzylsulfanyl-4-hydroxynaphthalen-1-yl)-4-methylbenzenesulfonamide
CID 1297152
1-methyl-4-(2-methyl-3-phenylhepta-1,6-dien-4-yl)sulfonylbenzene
CID 25016640
1-methyl-4-(1-methylsulfinyl-2-phenylethyl)sulfonylbenzene
CID 86086800
1-(2-bromo-2-nitro-1-phenylethyl)sulfonyl-4-methylbenzene
CID 15211590
1-[(4-chlorophenyl)-phenylmethyl]sulfonyl-4-methylbenzene
CID 25242109
1-benzylsulfanyl-4-methylbenzene
CID 10940369
methyl (2S)-2-benzylsulfanyl-2-(4-methylphenyl)acetate
CID 139042093
1-[3,3-bis(benzenesulfonyl)propylsulfanyl]-4-methylbenzene
CID 14066485
1-methyl-4-[(1R)-3-methyl-1-phenylbut-2-enyl]sulfonylbenzene
CID 138985202

Frequently Asked Questions

What is the IUPAC name of 1-[(benzyldisulfanyl)-phenylmethyl]sulfonyl-4-methylbenzene?
The IUPAC name of 1-[(benzyldisulfanyl)-phenylmethyl]sulfonyl-4-methylbenzene (CID 13397753) is 1-[(benzyldisulfanyl)-phenylmethyl]sulfonyl-4-methylbenzene.
What is the SMILES notation for 1-[(benzyldisulfanyl)-phenylmethyl]sulfonyl-4-methylbenzene?
The canonical SMILES for 1-[(benzyldisulfanyl)-phenylmethyl]sulfonyl-4-methylbenzene is Cc1ccc(S(=O)(=O)C(SSCc2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1-[(benzyldisulfanyl)-phenylmethyl]sulfonyl-4-methylbenzene?
The InChIKey is CZFRAVKLIMRWEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O2S3/c1-17-12-14-20(15-13-17)26(22,23)21(19-10-6-3-7-11-19)25-24-16-18-8-4-2-5-9-18/h2-15,21H,16H2,1H3.
What are the key properties of 1-[(benzyldisulfanyl)-phenylmethyl]sulfonyl-4-methylbenzene?
1-[(benzyldisulfanyl)-phenylmethyl]sulfonyl-4-methylbenzene has a molecular weight of 400.59 g/mol, XLogP of 6.05, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(benzyldisulfanyl)-phenylmethyl]sulfonyl-4-methylbenzene is sourced from PubChem (CID 13397753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).