1-(benzyldisulfanyl)-2-(benzylsulfinylmethyl)benzene

C21H20OS3 — CID 134928437

IUPAC1-(benzyldisulfanyl)-2-(benzylsulfinylmethyl)benzene
SMILESO=S(Cc1ccccc1)Cc1ccccc1SSCc1ccccc1
InChIInChI=1S/C21H20OS3/c22-25(16-19-11-5-2-6-12-19)17-20-13-7-8-14-21(20)24-23-15-18-9-3-1-4-10-18/h1-14H,15-17H2
InChIKeyMOSDCDZCKNAEDR-UHFFFAOYSA-N
MW384.59 g/mol
LogP6.08
Rot. Bonds8

About 1-(benzyldisulfanyl)-2-(benzylsulfinylmethyl)benzene

1-(benzyldisulfanyl)-2-(benzylsulfinylmethyl)benzene (PubChem CID 134928437) has the molecular formula C21H20OS3 and a molecular weight of 384.59 g/mol. Its IUPAC name is 1-(benzyldisulfanyl)-2-(benzylsulfinylmethyl)benzene.

Molecular Properties

Compound Name1-(benzyldisulfanyl)-2-(benzylsulfinylmethyl)benzene
PubChem CID134928437
Molecular FormulaC21H20OS3
Molecular Weight384.59 g/mol
Exact Mass384.07
IUPAC Name1-(benzyldisulfanyl)-2-(benzylsulfinylmethyl)benzene
SMILESO=S(Cc1ccccc1)Cc1ccccc1SSCc1ccccc1
InChIInChI=1S/C21H20OS3/c22-25(16-19-11-5-2-6-12-19)17-20-13-7-8-14-21(20)24-23-15-18-9-3-1-4-10-18/h1-14H,15-17H2
InChIKeyMOSDCDZCKNAEDR-UHFFFAOYSA-N
XLogP6.08
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.59
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(benzyldisulfanyl)-2-(prop-2-enylsulfinylmethyl)benzene
CID 134928337
1-(benzyldisulfanyl)-2-(propylsulfanylmethyl)benzene
CID 134882417
2,2,3,3-tetrafluoropropylsulfinylmethylbenzene
CID 4178257
1-(benzylsulfinylmethyl)-4-(methylsulfinylmethyl)benzene
CID 139841360
1-(benzylsulfinylmethyl)-4-chlorobenzene
CID 12907855
1-[[[(Z)-3-benzylsulfinylprop-1-enyl]disulfanyl]methyl]-4-methoxybenzene
CID 139340850
2-(benzylsulfinylmethyl)-3,3,3-trifluoropropanenitrile
CID 103372468
1-(benzylsulfinylmethyl)-3-chlorobenzene
CID 47022757
1-[(4-chlorophenyl)methylsulfinylmethyl]-2-methylbenzene
CID 47022745
1-benzylsulfanyl-2-(2-benzylsulfanylphenyl)benzene
CID 5199420
S-benzylsulfanyl methanethioate
CID 173425612
(benzyldisulfanyl)methylbenzene;carbamic acid
CID 159723781

Frequently Asked Questions

What is the IUPAC name of 1-(benzyldisulfanyl)-2-(benzylsulfinylmethyl)benzene?
The IUPAC name of 1-(benzyldisulfanyl)-2-(benzylsulfinylmethyl)benzene (CID 134928437) is 1-(benzyldisulfanyl)-2-(benzylsulfinylmethyl)benzene.
What is the SMILES notation for 1-(benzyldisulfanyl)-2-(benzylsulfinylmethyl)benzene?
The canonical SMILES for 1-(benzyldisulfanyl)-2-(benzylsulfinylmethyl)benzene is O=S(Cc1ccccc1)Cc1ccccc1SSCc1ccccc1.
What is the InChIKey of 1-(benzyldisulfanyl)-2-(benzylsulfinylmethyl)benzene?
The InChIKey is MOSDCDZCKNAEDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20OS3/c22-25(16-19-11-5-2-6-12-19)17-20-13-7-8-14-21(20)24-23-15-18-9-3-1-4-10-18/h1-14H,15-17H2.
What are the key properties of 1-(benzyldisulfanyl)-2-(benzylsulfinylmethyl)benzene?
1-(benzyldisulfanyl)-2-(benzylsulfinylmethyl)benzene has a molecular weight of 384.59 g/mol, XLogP of 6.08, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzyldisulfanyl)-2-(benzylsulfinylmethyl)benzene is sourced from PubChem (CID 134928437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).