1-(methyldisulfanyl)-3-(phenylsulfanylmethyl)benzene

C14H14S3 — CID 154664341

IUPAC1-(methyldisulfanyl)-3-(phenylsulfanylmethyl)benzene
SMILESCSSc1cccc(CSc2ccccc2)c1
InChIInChI=1S/C14H14S3/c1-15-17-14-9-5-6-12(10-14)11-16-13-7-3-2-4-8-13/h2-10H,11H2,1H3
InChIKeyVLWULLXEHXFCDN-UHFFFAOYSA-N
MW278.47 g/mol
LogP5.35
Rot. Bonds5

About 1-(methyldisulfanyl)-3-(phenylsulfanylmethyl)benzene

1-(methyldisulfanyl)-3-(phenylsulfanylmethyl)benzene (PubChem CID 154664341) has the molecular formula C14H14S3 and a molecular weight of 278.47 g/mol. Its IUPAC name is 1-(methyldisulfanyl)-3-(phenylsulfanylmethyl)benzene.

Molecular Properties

Compound Name1-(methyldisulfanyl)-3-(phenylsulfanylmethyl)benzene
PubChem CID154664341
Molecular FormulaC14H14S3
Molecular Weight278.47 g/mol
Exact Mass278.03
IUPAC Name1-(methyldisulfanyl)-3-(phenylsulfanylmethyl)benzene
SMILESCSSc1cccc(CSc2ccccc2)c1
InChIInChI=1S/C14H14S3/c1-15-17-14-9-5-6-12(10-14)11-16-13-7-3-2-4-8-13/h2-10H,11H2,1H3
InChIKeyVLWULLXEHXFCDN-UHFFFAOYSA-N
XLogP5.35
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.47
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(methyldisulfanyl)-3-(phenylsulfanylmethyl)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-benzylsulfanyl-4-methylsulfanylbenzene
CID 13058449
diphenyl-[[3-(phenylsulfanylmethyl)phenyl]methyl]phosphane
CID 24894846
1-benzylsulfanyl-4-methylbenzene
CID 10940369
1-benzylsulfanyl-4-(4-benzylsulfanylphenyl)sulfanylbenzene
CID 3090418
1-benzyl-3-methylsulfanylbenzene
CID 54461240
1-fluoro-3-[(3-fluorophenyl)methylsulfanyl]benzene
CID 91656520
1-(methyldisulfanyl)-3-[methylsulfinyl(phenyl)methyl]benzene
CID 155025894
2-methyl-N-[[3-[(3-methylphenyl)methylsulfanyl]phenyl]methyl]propan-2-amine
CID 66349089
1-[(4-fluorophenyl)methylsulfonylmethyl]-3-(methyldisulfanyl)benzene
CID 154664366
2-methyl-5-[3-(phenylsulfanylmethyl)phenyl]-1H-indole
CID 144724624
[3-[(3,4-dimethylphenyl)methylsulfanyl]phenyl]methanamine
CID 66353892
1-tert-butyl-3,5-bis[[3-tert-butyl-5-[[3-tert-butyl-5-[[3-tert-butyl-5-(phenylsulfanylmethyl)phenyl]methylsulfanylmethyl]phenyl]methylsulfanylmethyl]phenyl]methylsulfanylmethyl]benzene
CID 102475228

Frequently Asked Questions

What is the IUPAC name of 1-(methyldisulfanyl)-3-(phenylsulfanylmethyl)benzene?
The IUPAC name of 1-(methyldisulfanyl)-3-(phenylsulfanylmethyl)benzene (CID 154664341) is 1-(methyldisulfanyl)-3-(phenylsulfanylmethyl)benzene.
What is the SMILES notation for 1-(methyldisulfanyl)-3-(phenylsulfanylmethyl)benzene?
The canonical SMILES for 1-(methyldisulfanyl)-3-(phenylsulfanylmethyl)benzene is CSSc1cccc(CSc2ccccc2)c1.
What is the InChIKey of 1-(methyldisulfanyl)-3-(phenylsulfanylmethyl)benzene?
The InChIKey is VLWULLXEHXFCDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14S3/c1-15-17-14-9-5-6-12(10-14)11-16-13-7-3-2-4-8-13/h2-10H,11H2,1H3.
What are the key properties of 1-(methyldisulfanyl)-3-(phenylsulfanylmethyl)benzene?
1-(methyldisulfanyl)-3-(phenylsulfanylmethyl)benzene has a molecular weight of 278.47 g/mol, XLogP of 5.35, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(methyldisulfanyl)-3-(phenylsulfanylmethyl)benzene is sourced from PubChem (CID 154664341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).