1-(benzyldisulfanyl)-2-(prop-2-enylsulfinylmethyl)benzene

C17H18OS3 — CID 134928337

IUPAC1-(benzyldisulfanyl)-2-(prop-2-enylsulfinylmethyl)benzene
SMILESC=CCS(=O)Cc1ccccc1SSCc1ccccc1
InChIInChI=1S/C17H18OS3/c1-2-12-21(18)14-16-10-6-7-11-17(16)20-19-13-15-8-4-3-5-9-15/h2-11H,1,12-14H2
InChIKeyLSAYERAXSRGCAD-UHFFFAOYSA-N
MW334.53 g/mol
LogP5.06
Rot. Bonds8

About 1-(benzyldisulfanyl)-2-(prop-2-enylsulfinylmethyl)benzene

1-(benzyldisulfanyl)-2-(prop-2-enylsulfinylmethyl)benzene (PubChem CID 134928337) has the molecular formula C17H18OS3 and a molecular weight of 334.53 g/mol. Its IUPAC name is 1-(benzyldisulfanyl)-2-(prop-2-enylsulfinylmethyl)benzene.

Molecular Properties

Compound Name1-(benzyldisulfanyl)-2-(prop-2-enylsulfinylmethyl)benzene
PubChem CID134928337
Molecular FormulaC17H18OS3
Molecular Weight334.53 g/mol
Exact Mass334.05
IUPAC Name1-(benzyldisulfanyl)-2-(prop-2-enylsulfinylmethyl)benzene
SMILESC=CCS(=O)Cc1ccccc1SSCc1ccccc1
InChIInChI=1S/C17H18OS3/c1-2-12-21(18)14-16-10-6-7-11-17(16)20-19-13-15-8-4-3-5-9-15/h2-11H,1,12-14H2
InChIKeyLSAYERAXSRGCAD-UHFFFAOYSA-N
XLogP5.06
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.53
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(benzyldisulfanyl)-2-(prop-2-enylsulfinylmethyl)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-(propylsulfanylmethyl)benzene
CID 134882417
prop-2-enylbenzene;sulfur trioxide
CID 175109242
1-[[[(Z)-3-benzylsulfinylprop-1-enyl]disulfanyl]methyl]-4-methoxybenzene
CID 139340850
S-benzylsulfanyl methanethioate
CID 173425612
(3-prop-2-enylsulfanylprop-1-enyldisulfanyl)methylbenzene
CID 56611271
4-prop-2-enylsulfinylbut-1-ynylbenzene
CID 135086824
prop-2-enylbenzene
CID 159998516
1-phenyl-N-[(2-prop-2-enylsulfanylphenyl)methyl]methanamine
CID 24805522
1-methylsulfinyl-2-prop-2-enylbenzene
CID 54185332
prop-2-enylbenzene;dihydrochloride
CID 174768742
phosphane;prop-2-enylbenzene
CID 87328808

Frequently Asked Questions

What is the IUPAC name of 1-(benzyldisulfanyl)-2-(prop-2-enylsulfinylmethyl)benzene?
The IUPAC name of 1-(benzyldisulfanyl)-2-(prop-2-enylsulfinylmethyl)benzene (CID 134928337) is 1-(benzyldisulfanyl)-2-(prop-2-enylsulfinylmethyl)benzene.
What is the SMILES notation for 1-(benzyldisulfanyl)-2-(prop-2-enylsulfinylmethyl)benzene?
The canonical SMILES for 1-(benzyldisulfanyl)-2-(prop-2-enylsulfinylmethyl)benzene is C=CCS(=O)Cc1ccccc1SSCc1ccccc1.
What is the InChIKey of 1-(benzyldisulfanyl)-2-(prop-2-enylsulfinylmethyl)benzene?
The InChIKey is LSAYERAXSRGCAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18OS3/c1-2-12-21(18)14-16-10-6-7-11-17(16)20-19-13-15-8-4-3-5-9-15/h2-11H,1,12-14H2.
What are the key properties of 1-(benzyldisulfanyl)-2-(prop-2-enylsulfinylmethyl)benzene?
1-(benzyldisulfanyl)-2-(prop-2-enylsulfinylmethyl)benzene has a molecular weight of 334.53 g/mol, XLogP of 5.06, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzyldisulfanyl)-2-(prop-2-enylsulfinylmethyl)benzene is sourced from PubChem (CID 134928337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).