1-(4-methylphenyl)-2-(4-sulfanylphenyl)ethane-1,2-dione

C15H12O2S — CID 143151917

IUPAC1-(4-methylphenyl)-2-(4-sulfanylphenyl)ethane-1,2-dione
SMILESCc1ccc(C(=O)C(=O)c2ccc(S)cc2)cc1
InChIInChI=1S/C15H12O2S/c1-10-2-4-11(5-3-10)14(16)15(17)12-6-8-13(18)9-7-12/h2-9,18H,1H3
InChIKeyROVJOILCUFCDID-UHFFFAOYSA-N
MW256.33 g/mol
LogP3.35
Rot. Bonds3

About 1-(4-methylphenyl)-2-(4-sulfanylphenyl)ethane-1,2-dione

1-(4-methylphenyl)-2-(4-sulfanylphenyl)ethane-1,2-dione (PubChem CID 143151917) has the molecular formula C15H12O2S and a molecular weight of 256.33 g/mol. Its IUPAC name is 1-(4-methylphenyl)-2-(4-sulfanylphenyl)ethane-1,2-dione.

Molecular Properties

Compound Name1-(4-methylphenyl)-2-(4-sulfanylphenyl)ethane-1,2-dione
PubChem CID143151917
Molecular FormulaC15H12O2S
Molecular Weight256.33 g/mol
Exact Mass256.06
IUPAC Name1-(4-methylphenyl)-2-(4-sulfanylphenyl)ethane-1,2-dione
SMILESCc1ccc(C(=O)C(=O)c2ccc(S)cc2)cc1
InChIInChI=1S/C15H12O2S/c1-10-2-4-11(5-3-10)14(16)15(17)12-6-8-13(18)9-7-12/h2-9,18H,1H3
InChIKeyROVJOILCUFCDID-UHFFFAOYSA-N
XLogP3.35
TPSA34.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

acetic acid;4-methylbenzenethiol
CID 70542625
(Z)-1,2,3,4-tetrakis(4-methylphenyl)but-2-ene-1,4-dione
CID 12516207
1-[4-(4-sulfanylphenyl)phenyl]ethanone
CID 12851397
1,2-bis(4-methylphenyl)prop-2-en-1-one;molecular hydrogen
CID 144635959
1-(4-methylphenyl)ethanone;hydrochloride
CID 172692328
sodium 2-(4-methylphenyl)-2-oxoacetate
CID 23700954
acetic acid;1-(4-sulfanylphenyl)ethanone
CID 21280613
3-hydroxy-1-(4-methylphenyl)propane-1,2-dione
CID 126455188
2-methyl-2-(4-methylphenyl)sulfinyl-1-(4-sulfanylphenyl)propan-1-one
CID 175344463
ethyl 4-(4-sulfanylphenyl)benzoate
CID 70674807
(Z)-2-methyl-1-(4-sulfanylphenyl)pent-2-en-1-one
CID 176680102
CID 158355468
CID 158355468

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-2-(4-sulfanylphenyl)ethane-1,2-dione?
The IUPAC name of 1-(4-methylphenyl)-2-(4-sulfanylphenyl)ethane-1,2-dione (CID 143151917) is 1-(4-methylphenyl)-2-(4-sulfanylphenyl)ethane-1,2-dione.
What is the SMILES notation for 1-(4-methylphenyl)-2-(4-sulfanylphenyl)ethane-1,2-dione?
The canonical SMILES for 1-(4-methylphenyl)-2-(4-sulfanylphenyl)ethane-1,2-dione is Cc1ccc(C(=O)C(=O)c2ccc(S)cc2)cc1.
What is the InChIKey of 1-(4-methylphenyl)-2-(4-sulfanylphenyl)ethane-1,2-dione?
The InChIKey is ROVJOILCUFCDID-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12O2S/c1-10-2-4-11(5-3-10)14(16)15(17)12-6-8-13(18)9-7-12/h2-9,18H,1H3.
What are the key properties of 1-(4-methylphenyl)-2-(4-sulfanylphenyl)ethane-1,2-dione?
1-(4-methylphenyl)-2-(4-sulfanylphenyl)ethane-1,2-dione has a molecular weight of 256.33 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-2-(4-sulfanylphenyl)ethane-1,2-dione is sourced from PubChem (CID 143151917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).