1-(methyldisulfanyl)-3-[methylsulfinyl(phenyl)methyl]benzene

C15H16OS3 — CID 155025894

IUPAC1-(methyldisulfanyl)-3-[methylsulfinyl(phenyl)methyl]benzene
SMILESCSSc1cccc(C(c2ccccc2)S(C)=O)c1
InChIInChI=1S/C15H16OS3/c1-17-18-14-10-6-9-13(11-14)15(19(2)16)12-7-4-3-5-8-12/h3-11,15H,1-2H3
InChIKeyMMLDBQAQFXEEIJ-UHFFFAOYSA-N
MW308.49 g/mol
LogP4.52
Rot. Bonds5

About 1-(methyldisulfanyl)-3-[methylsulfinyl(phenyl)methyl]benzene

1-(methyldisulfanyl)-3-[methylsulfinyl(phenyl)methyl]benzene (PubChem CID 155025894) has the molecular formula C15H16OS3 and a molecular weight of 308.49 g/mol. Its IUPAC name is 1-(methyldisulfanyl)-3-[methylsulfinyl(phenyl)methyl]benzene.

Molecular Properties

Compound Name1-(methyldisulfanyl)-3-[methylsulfinyl(phenyl)methyl]benzene
PubChem CID155025894
Molecular FormulaC15H16OS3
Molecular Weight308.49 g/mol
Exact Mass308.04
IUPAC Name1-(methyldisulfanyl)-3-[methylsulfinyl(phenyl)methyl]benzene
SMILESCSSc1cccc(C(c2ccccc2)S(C)=O)c1
InChIInChI=1S/C15H16OS3/c1-17-18-14-10-6-9-13(11-14)15(19(2)16)12-7-4-3-5-8-12/h3-11,15H,1-2H3
InChIKeyMMLDBQAQFXEEIJ-UHFFFAOYSA-N
XLogP4.52
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.49
LogP ≤ 54.52
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

[[(R)-methylsulfinyl]-phenylmethyl]benzene
CID 124577636
1-(methyldisulfanyl)-3-(phenylsulfanylmethyl)benzene
CID 154664341
bis(methylsulfinyl)methylbenzene
CID 173250906
[(1R)-1-methylsulfinylethyl]benzene
CID 15685613
diphenylmethanesulfinyl chloride
CID 140576973
(S)-2-methyl-N-[1-[3-(trifluoromethylsulfanyl)phenyl]ethyl]propane-2-sulfinamide
CID 67510383
triethyl-[(3-propan-2-ylphenyl)disulfanyl]azanium
CID 174730774
1-(3-but-2-enylsulfanylphenyl)ethanol
CID 77055275
1-[3-(2-phenylethylsulfanyl)phenyl]ethanol
CID 64665944
(1S)-1-(3-methylsulfanylphenyl)ethanamine;hydrochloride
CID 168719793
methane;methylsulfanylbenzene;[methylsulfanyl(phenyl)methyl]benzene
CID 159307359
2-(3-methylsulfanylphenyl)-2-thiomorpholin-4-ylacetic acid
CID 72938744

Frequently Asked Questions

What is the IUPAC name of 1-(methyldisulfanyl)-3-[methylsulfinyl(phenyl)methyl]benzene?
The IUPAC name of 1-(methyldisulfanyl)-3-[methylsulfinyl(phenyl)methyl]benzene (CID 155025894) is 1-(methyldisulfanyl)-3-[methylsulfinyl(phenyl)methyl]benzene.
What is the SMILES notation for 1-(methyldisulfanyl)-3-[methylsulfinyl(phenyl)methyl]benzene?
The canonical SMILES for 1-(methyldisulfanyl)-3-[methylsulfinyl(phenyl)methyl]benzene is CSSc1cccc(C(c2ccccc2)S(C)=O)c1.
What is the InChIKey of 1-(methyldisulfanyl)-3-[methylsulfinyl(phenyl)methyl]benzene?
The InChIKey is MMLDBQAQFXEEIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16OS3/c1-17-18-14-10-6-9-13(11-14)15(19(2)16)12-7-4-3-5-8-12/h3-11,15H,1-2H3.
What are the key properties of 1-(methyldisulfanyl)-3-[methylsulfinyl(phenyl)methyl]benzene?
1-(methyldisulfanyl)-3-[methylsulfinyl(phenyl)methyl]benzene has a molecular weight of 308.49 g/mol, XLogP of 4.52, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(methyldisulfanyl)-3-[methylsulfinyl(phenyl)methyl]benzene is sourced from PubChem (CID 155025894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).