1-(4-methoxyphenyl)-2-[[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-2-sulfanylidene-1,3-dithiol-4-yl]sulfanyl]ethanone

C21H18O4S5 — CID 11827123

IUPAC1-(4-methoxyphenyl)-2-[[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-2-sulfanylidene-1,3-dithiol-4-yl]sulfanyl]ethanone
SMILESCOc1ccc(C(=O)CSc2sc(=S)sc2SCC(=O)c2ccc(OC)cc2)cc1
InChIInChI=1S/C21H18O4S5/c1-24-15-7-3-13(4-8-15)17(22)11-27-19-20(30-21(26)29-19)28-12-18(23)14-5-9-16(25-2)10-6-14/h3-10H,11-12H2,1-2H3
InChIKeyLOXAKIXDYYHVDM-UHFFFAOYSA-N
MW494.71 g/mol
LogP6.51
Rot. Bonds10

About 1-(4-methoxyphenyl)-2-[[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-2-sulfanylidene-1,3-dithiol-4-yl]sulfanyl]ethanone

1-(4-methoxyphenyl)-2-[[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-2-sulfanylidene-1,3-dithiol-4-yl]sulfanyl]ethanone (PubChem CID 11827123) has the molecular formula C21H18O4S5 and a molecular weight of 494.71 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-2-[[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-2-sulfanylidene-1,3-dithiol-4-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-2-[[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-2-sulfanylidene-1,3-dithiol-4-yl]sulfanyl]ethanone
PubChem CID11827123
Molecular FormulaC21H18O4S5
Molecular Weight494.71 g/mol
Exact Mass493.98
IUPAC Name1-(4-methoxyphenyl)-2-[[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-2-sulfanylidene-1,3-dithiol-4-yl]sulfanyl]ethanone
SMILESCOc1ccc(C(=O)CSc2sc(=S)sc2SCC(=O)c2ccc(OC)cc2)cc1
InChIInChI=1S/C21H18O4S5/c1-24-15-7-3-13(4-8-15)17(22)11-27-19-20(30-21(26)29-19)28-12-18(23)14-5-9-16(25-2)10-6-14/h3-10H,11-12H2,1-2H3
InChIKeyLOXAKIXDYYHVDM-UHFFFAOYSA-N
XLogP6.51
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.71
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methoxyphenyl)-2-[(3-methyl-1H-imidazol-3-ium-2-yl)sulfanyl]ethanone
CID 2054458
N-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide
CID 12508301
2-(2-chlorophenyl)sulfanyl-1-(4-methoxyphenyl)ethanone
CID 43412223
1,9-bis(4-methoxyphenyl)nonane-1,9-dione
CID 3499009
2-(1H-imidazol-2-ylsulfanyl)-1-(4-methoxyphenyl)ethanone
CID 103705488
1-(4-methoxyphenyl)-2-(1-methylimidazol-2-yl)sulfanylethanone;hydrobromide
CID 17386104
2-[[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
CID 1272993
S-phenacyl 4-methoxybenzenecarbothioate
CID 135051267
sodium 1-methoxy-4-(2-sulfonatosulfanylacetyl)benzene
CID 23700973
1-(3,4-dimethylphenyl)-2-(4-methoxyphenyl)sulfanylethanone
CID 43218862
2-(5-ethylthiophen-2-yl)-1-(4-methoxyphenyl)ethanone
CID 62622229
1-(4-bromophenyl)-2-[[5-[(4-methoxyphenyl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2196128

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-2-[[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-2-sulfanylidene-1,3-dithiol-4-yl]sulfanyl]ethanone?
The IUPAC name of 1-(4-methoxyphenyl)-2-[[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-2-sulfanylidene-1,3-dithiol-4-yl]sulfanyl]ethanone (CID 11827123) is 1-(4-methoxyphenyl)-2-[[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-2-sulfanylidene-1,3-dithiol-4-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(4-methoxyphenyl)-2-[[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-2-sulfanylidene-1,3-dithiol-4-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(4-methoxyphenyl)-2-[[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-2-sulfanylidene-1,3-dithiol-4-yl]sulfanyl]ethanone is COc1ccc(C(=O)CSc2sc(=S)sc2SCC(=O)c2ccc(OC)cc2)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-2-[[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-2-sulfanylidene-1,3-dithiol-4-yl]sulfanyl]ethanone?
The InChIKey is LOXAKIXDYYHVDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O4S5/c1-24-15-7-3-13(4-8-15)17(22)11-27-19-20(30-21(26)29-19)28-12-18(23)14-5-9-16(25-2)10-6-14/h3-10H,11-12H2,1-2H3.
What are the key properties of 1-(4-methoxyphenyl)-2-[[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-2-sulfanylidene-1,3-dithiol-4-yl]sulfanyl]ethanone?
1-(4-methoxyphenyl)-2-[[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-2-sulfanylidene-1,3-dithiol-4-yl]sulfanyl]ethanone has a molecular weight of 494.71 g/mol, XLogP of 6.51, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-2-[[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-2-sulfanylidene-1,3-dithiol-4-yl]sulfanyl]ethanone is sourced from PubChem (CID 11827123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).