1-(benzyldisulfanyl)-2-(propylsulfanylmethyl)benzene

C17H20S3 — CID 134882417

IUPAC1-(benzyldisulfanyl)-2-(propylsulfanylmethyl)benzene
SMILESCCCSCc1ccccc1SSCc1ccccc1
InChIInChI=1S/C17H20S3/c1-2-12-18-14-16-10-6-7-11-17(16)20-19-13-15-8-4-3-5-9-15/h3-11H,2,12-14H2,1H3
InChIKeyWKDPLOJZXHUQCS-UHFFFAOYSA-N
MW320.55 g/mol
LogP6.27
Rot. Bonds8

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

1-(benzyldisulfanyl)-2-(propylsulfanylmethyl)benzene (PubChem CID 134882417) has the molecular formula C17H20S3 and a molecular weight of 320.55 g/mol. Its IUPAC name is 1-(benzyldisulfanyl)-2-(propylsulfanylmethyl)benzene.

Molecular Properties

Compound Name1-(benzyldisulfanyl)-2-(propylsulfanylmethyl)benzene
PubChem CID134882417
Molecular FormulaC17H20S3
Molecular Weight320.55 g/mol
Exact Mass320.07
IUPAC Name1-(benzyldisulfanyl)-2-(propylsulfanylmethyl)benzene
SMILESCCCSCc1ccccc1SSCc1ccccc1
InChIInChI=1S/C17H20S3/c1-2-12-18-14-16-10-6-7-11-17(16)20-19-13-15-8-4-3-5-9-15/h3-11H,2,12-14H2,1H3
InChIKeyWKDPLOJZXHUQCS-UHFFFAOYSA-N
XLogP6.27
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.55
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(benzyldisulfanyl)-2-(propylsulfanylmethyl)benzene with MolForge

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

Launch Full Analysis

Related Compounds

1-(benzyldisulfanyl)-2-(benzylsulfinylmethyl)benzene
CID 134928437
1-(benzyldisulfanyl)-2-(prop-2-enylsulfinylmethyl)benzene
CID 134928337
(heptyldisulfanyl)methylbenzene
CID 141419061
1-benzylsulfanylhexan-3-amine
CID 178163161
tert-butyl 3-[[2-(benzylsulfanylmethyl)phenyl]disulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 155043341
1-benzylsulfanyl-2-(2-benzylsulfanylphenyl)benzene
CID 5199420
3-benzylsulfanylpropylsulfanylmethylbenzene
CID 13214429
(benzyltetrasulfanyl)methylbenzene;ethane
CID 143979084
4,4,5,5-tetramethyl-2-[2-(propylsulfanylmethyl)phenyl]-1,3,2-dioxaborolane
CID 53216804
2-(benzyldisulfanyl)ethylbenzene
CID 88836915
3-[3-(3-benzylsulfanylpropylsulfanyl)propylsulfanyl]propylsulfanylmethylbenzene
CID 15805005
1-benzylsulfanyl-2-(2-methylpropyl)benzene
CID 57222449

Frequently Asked Questions

What is the IUPAC name of 1-(benzyldisulfanyl)-2-(propylsulfanylmethyl)benzene?
The IUPAC name of 1-(benzyldisulfanyl)-2-(propylsulfanylmethyl)benzene (CID 134882417) is 1-(benzyldisulfanyl)-2-(propylsulfanylmethyl)benzene.
What is the SMILES notation for 1-(benzyldisulfanyl)-2-(propylsulfanylmethyl)benzene?
The canonical SMILES for 1-(benzyldisulfanyl)-2-(propylsulfanylmethyl)benzene is CCCSCc1ccccc1SSCc1ccccc1.
What is the InChIKey of 1-(benzyldisulfanyl)-2-(propylsulfanylmethyl)benzene?
The InChIKey is WKDPLOJZXHUQCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20S3/c1-2-12-18-14-16-10-6-7-11-17(16)20-19-13-15-8-4-3-5-9-15/h3-11H,2,12-14H2,1H3.
What are the key properties of 1-(benzyldisulfanyl)-2-(propylsulfanylmethyl)benzene?
1-(benzyldisulfanyl)-2-(propylsulfanylmethyl)benzene has a molecular weight of 320.55 g/mol, XLogP of 6.27, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzyldisulfanyl)-2-(propylsulfanylmethyl)benzene is sourced from PubChem (CID 134882417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).