2-(4,5-dimethyldithiol-3-ylidene)-1-phenylethanone

C13H12OS2 — CID 619119

IUPAC2-(4,5-dimethyldithiol-3-ylidene)-1-phenylethanone
SMILESCC1=C(C)C(=CC(=O)c2ccccc2)SS1
InChIInChI=1S/C13H12OS2/c1-9-10(2)15-16-13(9)8-12(14)11-6-4-3-5-7-11/h3-8H,1-2H3
InChIKeyARXINBNCMWDTHA-UHFFFAOYSA-N
MW248.37 g/mol
LogP4.44
Rot. Bonds2

About 2-(4,5-dimethyldithiol-3-ylidene)-1-phenylethanone

2-(4,5-dimethyldithiol-3-ylidene)-1-phenylethanone (PubChem CID 619119) has the molecular formula C13H12OS2 and a molecular weight of 248.37 g/mol. Its IUPAC name is 2-(4,5-dimethyldithiol-3-ylidene)-1-phenylethanone.

Molecular Properties

Compound Name2-(4,5-dimethyldithiol-3-ylidene)-1-phenylethanone
PubChem CID619119
Molecular FormulaC13H12OS2
Molecular Weight248.37 g/mol
Exact Mass248.03
IUPAC Name2-(4,5-dimethyldithiol-3-ylidene)-1-phenylethanone
SMILESCC1=C(C)C(=CC(=O)c2ccccc2)SS1
InChIInChI=1S/C13H12OS2/c1-9-10(2)15-16-13(9)8-12(14)11-6-4-3-5-7-11/h3-8H,1-2H3
InChIKeyARXINBNCMWDTHA-UHFFFAOYSA-N
XLogP4.44
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(3,5-dimethyl-2,6-diphenylpyran-4-ylidene)-1-phenylethanone
CID 14529383
N-methylmethanamine;2-oxo-2-phenylacetaldehyde
CID 174528822
(Z)-3-amino-3-(4-methylphenyl)-1-phenylprop-2-en-1-one
CID 5376861
(E)-3-amino-3-(4-methylphenyl)-1-phenylprop-2-en-1-one
CID 21160961
phenacylidenetungsten
CID 139264471
sodium;3-amino-1-phenylbut-2-en-1-one;hydride
CID 173426072
ethane;methane;2-oxo-2-phenylacetaldehyde;1-phenylethanone
CID 159850443
3-hydroxy-1-phenylbut-2-en-1-one;bis((E)-3-hydroxy-1-phenylbut-2-en-1-one);iron
CID 135504737
methanamine;1-phenylprop-2-en-1-one
CID 91395058
(2E)-1-phenyl-2-(3,4,4-trimethyl-1,3-thiazolidin-2-ylidene)ethanone
CID 177476304
3-hydroxy-3-phenyl-1-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 3102941
(5Z)-5-phenacylidenepyrrolidin-2-one
CID 131465370

Frequently Asked Questions

What is the IUPAC name of 2-(4,5-dimethyldithiol-3-ylidene)-1-phenylethanone?
The IUPAC name of 2-(4,5-dimethyldithiol-3-ylidene)-1-phenylethanone (CID 619119) is 2-(4,5-dimethyldithiol-3-ylidene)-1-phenylethanone.
What is the SMILES notation for 2-(4,5-dimethyldithiol-3-ylidene)-1-phenylethanone?
The canonical SMILES for 2-(4,5-dimethyldithiol-3-ylidene)-1-phenylethanone is CC1=C(C)C(=CC(=O)c2ccccc2)SS1.
What is the InChIKey of 2-(4,5-dimethyldithiol-3-ylidene)-1-phenylethanone?
The InChIKey is ARXINBNCMWDTHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12OS2/c1-9-10(2)15-16-13(9)8-12(14)11-6-4-3-5-7-11/h3-8H,1-2H3.
What are the key properties of 2-(4,5-dimethyldithiol-3-ylidene)-1-phenylethanone?
2-(4,5-dimethyldithiol-3-ylidene)-1-phenylethanone has a molecular weight of 248.37 g/mol, XLogP of 4.44, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-dimethyldithiol-3-ylidene)-1-phenylethanone is sourced from PubChem (CID 619119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).