2-(4-ethylphenyl)-3-phenylsulfanylchromen-4-one

C23H18O2S — CID 141456243

IUPAC2-(4-ethylphenyl)-3-phenylsulfanylchromen-4-one
SMILESCCc1ccc(-c2oc3ccccc3c(=O)c2Sc2ccccc2)cc1
InChIInChI=1S/C23H18O2S/c1-2-16-12-14-17(15-13-16)22-23(26-18-8-4-3-5-9-18)21(24)19-10-6-7-11-20(19)25-22/h3-15H,2H2,1H3
InChIKeyQRDPBOMMEJMLKO-UHFFFAOYSA-N
MW358.46 g/mol
LogP6.17
Rot. Bonds4

About 2-(4-ethylphenyl)-3-phenylsulfanylchromen-4-one

2-(4-ethylphenyl)-3-phenylsulfanylchromen-4-one (PubChem CID 141456243) has the molecular formula C23H18O2S and a molecular weight of 358.46 g/mol. Its IUPAC name is 2-(4-ethylphenyl)-3-phenylsulfanylchromen-4-one.

Molecular Properties

Compound Name2-(4-ethylphenyl)-3-phenylsulfanylchromen-4-one
PubChem CID141456243
Molecular FormulaC23H18O2S
Molecular Weight358.46 g/mol
Exact Mass358.10
IUPAC Name2-(4-ethylphenyl)-3-phenylsulfanylchromen-4-one
SMILESCCc1ccc(-c2oc3ccccc3c(=O)c2Sc2ccccc2)cc1
InChIInChI=1S/C23H18O2S/c1-2-16-12-14-17(15-13-16)22-23(26-18-8-4-3-5-9-18)21(24)19-10-6-7-11-20(19)25-22/h3-15H,2H2,1H3
InChIKeyQRDPBOMMEJMLKO-UHFFFAOYSA-N
XLogP6.17
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.46
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4'-Isopropylflavone
CID 2802462
2-(4-Methylphenyl)chromen-4-one
CID 688829
2-[4-(4-[18F]Fluorobutyl)benzylsulfanyl]-3-methylchromene-4-one
CID 11617356
2-(2-Thienyl)chromone
CID 240093
3-Methylflavone
CID 51459
(+/-)-2-p-Tolylchroman-4-one
CID 2802466
2-(4-Methylsulfanylphenyl)chromen-4-one
CID 3245800
2-[[[4-(4-Fluorobutyl)phenyl]methyl]thio]-3-methyl-4H-1-benzopyran-4-one
CID 17755832
2-[[4-[4-(2-Fluoroethoxy)butyl]phenyl]methylsulfanyl]-3-methylchromen-4-one
CID 17756065
2-[[4-(2-Fluoroethoxymethyl)phenyl]methylsulfanyl]-3-methylchromen-4-one
CID 17756067
2-[(4-Butylphenyl)methylsulfanyl]-3-methylchromen-4-one
CID 17756068
2-[[4-(2-Fluoropropoxy)phenyl]methylsulfanyl]-3-methylchromen-4-one
CID 17756172

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylphenyl)-3-phenylsulfanylchromen-4-one?
The IUPAC name of 2-(4-ethylphenyl)-3-phenylsulfanylchromen-4-one (CID 141456243) is 2-(4-ethylphenyl)-3-phenylsulfanylchromen-4-one.
What is the SMILES notation for 2-(4-ethylphenyl)-3-phenylsulfanylchromen-4-one?
The canonical SMILES for 2-(4-ethylphenyl)-3-phenylsulfanylchromen-4-one is CCc1ccc(-c2oc3ccccc3c(=O)c2Sc2ccccc2)cc1.
What is the InChIKey of 2-(4-ethylphenyl)-3-phenylsulfanylchromen-4-one?
The InChIKey is QRDPBOMMEJMLKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18O2S/c1-2-16-12-14-17(15-13-16)22-23(26-18-8-4-3-5-9-18)21(24)19-10-6-7-11-20(19)25-22/h3-15H,2H2,1H3.
What are the key properties of 2-(4-ethylphenyl)-3-phenylsulfanylchromen-4-one?
2-(4-ethylphenyl)-3-phenylsulfanylchromen-4-one has a molecular weight of 358.46 g/mol, XLogP of 6.17, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylphenyl)-3-phenylsulfanylchromen-4-one is sourced from PubChem (CID 141456243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).