3-(4-methoxyphenyl)sulfanyl-4-(4-methylphenyl)cyclobut-3-ene-1,2-dione

C18H14O3S — CID 135008910

IUPAC3-(4-methoxyphenyl)sulfanyl-4-(4-methylphenyl)cyclobut-3-ene-1,2-dione
SMILESCOc1ccc(Sc2c(-c3ccc(C)cc3)c(=O)c2=O)cc1
InChIInChI=1S/C18H14O3S/c1-11-3-5-12(6-4-11)15-16(19)17(20)18(15)22-14-9-7-13(21-2)8-10-14/h3-10H,1-2H3
InChIKeyLRCSKFNFSDAKCI-UHFFFAOYSA-N
MW310.37 g/mol
LogP3.42
Rot. Bonds4

About 3-(4-methoxyphenyl)sulfanyl-4-(4-methylphenyl)cyclobut-3-ene-1,2-dione

3-(4-methoxyphenyl)sulfanyl-4-(4-methylphenyl)cyclobut-3-ene-1,2-dione (PubChem CID 135008910) has the molecular formula C18H14O3S and a molecular weight of 310.37 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)sulfanyl-4-(4-methylphenyl)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(4-methoxyphenyl)sulfanyl-4-(4-methylphenyl)cyclobut-3-ene-1,2-dione
PubChem CID135008910
Molecular FormulaC18H14O3S
Molecular Weight310.37 g/mol
Exact Mass310.07
IUPAC Name3-(4-methoxyphenyl)sulfanyl-4-(4-methylphenyl)cyclobut-3-ene-1,2-dione
SMILESCOc1ccc(Sc2c(-c3ccc(C)cc3)c(=O)c2=O)cc1
InChIInChI=1S/C18H14O3S/c1-11-3-5-12(6-4-11)15-16(19)17(20)18(15)22-14-9-7-13(21-2)8-10-14/h3-10H,1-2H3
InChIKeyLRCSKFNFSDAKCI-UHFFFAOYSA-N
XLogP3.42
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.37
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methoxyphenyl)-4-methylcyclobut-3-ene-1,2-dione
CID 14737857
2-(4-methoxyphenyl)sulfanyl-1,3,5-trimethylbenzene
CID 13052775
4-(4-methoxyphenyl)-2-methyl-3-(4-methylphenyl)sulfanylpyridine
CID 142740939
1-(113C)methoxy-4-methylbenzene
CID 166176950
bis(4-methoxyphenyl)-[4-[4-[(4-methoxyphenyl)-(4-methylphenyl)sulfonio]phenyl]sulfanylphenyl]sulfanium
CID 159907768
3-(4-chlorophenyl)sulfanyl-4-(4-methylphenyl)sulfanylcyclobut-3-ene-1,2-dione
CID 118406601
methane;1-methoxy-4-(4-methylphenyl)benzene
CID 159881054
3,4-bis(4-methylphenyl)cyclobut-3-ene-1,2-dione
CID 15312557
4-(4-methoxyphenyl)-5-methyl-1,2-dihydropyrazol-3-one
CID 68573583
1,4-dimethoxybenzene;ethane;methane;1,4-xylene
CID 161140185
1-(4-methoxyphenyl)sulfonyl-3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazole
CID 23731442
1-(4-methoxyphenyl)-3-methyl-4-(4-methylphenyl)sulfanylpyrazol-5-amine
CID 122229440

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)sulfanyl-4-(4-methylphenyl)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(4-methoxyphenyl)sulfanyl-4-(4-methylphenyl)cyclobut-3-ene-1,2-dione (CID 135008910) is 3-(4-methoxyphenyl)sulfanyl-4-(4-methylphenyl)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(4-methoxyphenyl)sulfanyl-4-(4-methylphenyl)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(4-methoxyphenyl)sulfanyl-4-(4-methylphenyl)cyclobut-3-ene-1,2-dione is COc1ccc(Sc2c(-c3ccc(C)cc3)c(=O)c2=O)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)sulfanyl-4-(4-methylphenyl)cyclobut-3-ene-1,2-dione?
The InChIKey is LRCSKFNFSDAKCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14O3S/c1-11-3-5-12(6-4-11)15-16(19)17(20)18(15)22-14-9-7-13(21-2)8-10-14/h3-10H,1-2H3.
What are the key properties of 3-(4-methoxyphenyl)sulfanyl-4-(4-methylphenyl)cyclobut-3-ene-1,2-dione?
3-(4-methoxyphenyl)sulfanyl-4-(4-methylphenyl)cyclobut-3-ene-1,2-dione has a molecular weight of 310.37 g/mol, XLogP of 3.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)sulfanyl-4-(4-methylphenyl)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 135008910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).