4-benzyl-5-ethylsulfanyldithiole-3-thione

C12H12S4 — CID 10891400

IUPAC4-benzyl-5-ethylsulfanyldithiole-3-thione
SMILESCCSc1ssc(=S)c1Cc1ccccc1
InChIInChI=1S/C12H12S4/c1-2-14-12-10(11(13)15-16-12)8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3
InChIKeyVDAWINHMZKHWHU-UHFFFAOYSA-N
MW284.50 g/mol
LogP5.24
Rot. Bonds4

About 4-benzyl-5-ethylsulfanyldithiole-3-thione

4-benzyl-5-ethylsulfanyldithiole-3-thione (PubChem CID 10891400) has the molecular formula C12H12S4 and a molecular weight of 284.50 g/mol. Its IUPAC name is 4-benzyl-5-ethylsulfanyldithiole-3-thione.

Molecular Properties

Compound Name4-benzyl-5-ethylsulfanyldithiole-3-thione
PubChem CID10891400
Molecular FormulaC12H12S4
Molecular Weight284.50 g/mol
Exact Mass283.98
IUPAC Name4-benzyl-5-ethylsulfanyldithiole-3-thione
SMILESCCSc1ssc(=S)c1Cc1ccccc1
InChIInChI=1S/C12H12S4/c1-2-14-12-10(11(13)15-16-12)8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3
InChIKeyVDAWINHMZKHWHU-UHFFFAOYSA-N
XLogP5.24
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.50
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-benzyl-2-ethylsulfanyl-1H-indole
CID 11414484
4-benzyl-5-pyrazin-2-yldithiole-3-thione
CID 127047422
benzylbenzene;ethane;methanamine
CID 54117827
phenyl(113C)methylbenzene
CID 11194569
1,4-dibenzylbenzene;ethane
CID 91406396
1-benzyl-4-[(4-benzylphenyl)methyl]benzene;1,4-dibenzylbenzene;ethane
CID 158067654
ethylsulfanylbenzene;dihydrochloride
CID 18353835
(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl-trimethylsilane
CID 56570814
3-benzyl-4,5-bis(diethylamino)-6-ethylsulfanyl-1-methylpyridin-2-one
CID 134920731
2-benzyl-4-ethylsulfanyl-3,5-diiodofuran
CID 101455669
3-benzyl-4-(3,4-dimethylphenyl)-5-ethylsulfanyl-1,2,4-triazole
CID 126094737
4-[[3-(2-methylphenyl)-5-sulfanylidenedithiol-4-yl]methyl]benzenesulfonic acid
CID 22353866

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-5-ethylsulfanyldithiole-3-thione?
The IUPAC name of 4-benzyl-5-ethylsulfanyldithiole-3-thione (CID 10891400) is 4-benzyl-5-ethylsulfanyldithiole-3-thione.
What is the SMILES notation for 4-benzyl-5-ethylsulfanyldithiole-3-thione?
The canonical SMILES for 4-benzyl-5-ethylsulfanyldithiole-3-thione is CCSc1ssc(=S)c1Cc1ccccc1.
What is the InChIKey of 4-benzyl-5-ethylsulfanyldithiole-3-thione?
The InChIKey is VDAWINHMZKHWHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12S4/c1-2-14-12-10(11(13)15-16-12)8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3.
What are the key properties of 4-benzyl-5-ethylsulfanyldithiole-3-thione?
4-benzyl-5-ethylsulfanyldithiole-3-thione has a molecular weight of 284.50 g/mol, XLogP of 5.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-5-ethylsulfanyldithiole-3-thione is sourced from PubChem (CID 10891400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).