1-[4-(2-ethylsulfanyl-6-hydroxy-3-methyl-4-phenylphenyl)-2-hydroxyphenyl]ethanone

C23H22O3S — CID 102039046

IUPAC1-[4-(2-ethylsulfanyl-6-hydroxy-3-methyl-4-phenylphenyl)-2-hydroxyphenyl]ethanone
SMILESCCSc1c(C)c(-c2ccccc2)cc(O)c1-c1ccc(C(C)=O)c(O)c1
InChIInChI=1S/C23H22O3S/c1-4-27-23-14(2)19(16-8-6-5-7-9-16)13-21(26)22(23)17-10-11-18(15(3)24)20(25)12-17/h5-13,25-26H,4H2,1-3H3
InChIKeyVUGDSVVWOZRFSJ-UHFFFAOYSA-N
MW378.49 g/mol
LogP6.05
Rot. Bonds5

About 1-[4-(2-ethylsulfanyl-6-hydroxy-3-methyl-4-phenylphenyl)-2-hydroxyphenyl]ethanone

1-[4-(2-ethylsulfanyl-6-hydroxy-3-methyl-4-phenylphenyl)-2-hydroxyphenyl]ethanone (PubChem CID 102039046) has the molecular formula C23H22O3S and a molecular weight of 378.49 g/mol. Its IUPAC name is 1-[4-(2-ethylsulfanyl-6-hydroxy-3-methyl-4-phenylphenyl)-2-hydroxyphenyl]ethanone.

Molecular Properties

Compound Name1-[4-(2-ethylsulfanyl-6-hydroxy-3-methyl-4-phenylphenyl)-2-hydroxyphenyl]ethanone
PubChem CID102039046
Molecular FormulaC23H22O3S
Molecular Weight378.49 g/mol
Exact Mass378.13
IUPAC Name1-[4-(2-ethylsulfanyl-6-hydroxy-3-methyl-4-phenylphenyl)-2-hydroxyphenyl]ethanone
SMILESCCSc1c(C)c(-c2ccccc2)cc(O)c1-c1ccc(C(C)=O)c(O)c1
InChIInChI=1S/C23H22O3S/c1-4-27-23-14(2)19(16-8-6-5-7-9-16)13-21(26)22(23)17-10-11-18(15(3)24)20(25)12-17/h5-13,25-26H,4H2,1-3H3
InChIKeyVUGDSVVWOZRFSJ-UHFFFAOYSA-N
XLogP6.05
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.49
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[2-ethylsulfanyl-6-hydroxy-3-methyl-4-(4-methylphenyl)phenyl]-phenylmethanone
CID 102511766
[3-benzoyl-2-ethylsulfanyl-4-hydroxy-6-(4-methylphenyl)phenyl]-phenylmethanone
CID 102414302
4-(4-chlorophenyl)-2-ethylsulfanyl-6-hydroxy-3-methylbenzamide
CID 24949671
4-(4-ethylsulfanylphenyl)-2-hydroxybenzoic acid
CID 53227307
1-[4-(4-ethoxyphenyl)-2-hydroxyphenyl]ethanone
CID 3584432
[3-benzoyl-6-(4-chlorophenyl)-2-ethylsulfanyl-4-hydroxyphenyl]-phenylmethanone
CID 102414300
1-[2-methyl-4-(4-phenylphenyl)phenyl]ethanone
CID 20716213
3-(4-acetyl-3-hydroxyphenyl)-7-(diethylamino)-4-methylchromen-2-one
CID 177429435
2,5-dihydroxy-4-phenylbenzoic acid
CID 154086756
1-[2-hydroxy-4-(4-methyl-5-phenyltriazol-2-yl)phenyl]ethanone
CID 70597491
4-acetyl-3-phenylbenzoic acid
CID 139966982
1-(7-methyl-6-phenyl-2,1,3-benzothiadiazol-4-yl)ethanone
CID 175042469

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-ethylsulfanyl-6-hydroxy-3-methyl-4-phenylphenyl)-2-hydroxyphenyl]ethanone?
The IUPAC name of 1-[4-(2-ethylsulfanyl-6-hydroxy-3-methyl-4-phenylphenyl)-2-hydroxyphenyl]ethanone (CID 102039046) is 1-[4-(2-ethylsulfanyl-6-hydroxy-3-methyl-4-phenylphenyl)-2-hydroxyphenyl]ethanone.
What is the SMILES notation for 1-[4-(2-ethylsulfanyl-6-hydroxy-3-methyl-4-phenylphenyl)-2-hydroxyphenyl]ethanone?
The canonical SMILES for 1-[4-(2-ethylsulfanyl-6-hydroxy-3-methyl-4-phenylphenyl)-2-hydroxyphenyl]ethanone is CCSc1c(C)c(-c2ccccc2)cc(O)c1-c1ccc(C(C)=O)c(O)c1.
What is the InChIKey of 1-[4-(2-ethylsulfanyl-6-hydroxy-3-methyl-4-phenylphenyl)-2-hydroxyphenyl]ethanone?
The InChIKey is VUGDSVVWOZRFSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22O3S/c1-4-27-23-14(2)19(16-8-6-5-7-9-16)13-21(26)22(23)17-10-11-18(15(3)24)20(25)12-17/h5-13,25-26H,4H2,1-3H3.
What are the key properties of 1-[4-(2-ethylsulfanyl-6-hydroxy-3-methyl-4-phenylphenyl)-2-hydroxyphenyl]ethanone?
1-[4-(2-ethylsulfanyl-6-hydroxy-3-methyl-4-phenylphenyl)-2-hydroxyphenyl]ethanone has a molecular weight of 378.49 g/mol, XLogP of 6.05, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-ethylsulfanyl-6-hydroxy-3-methyl-4-phenylphenyl)-2-hydroxyphenyl]ethanone is sourced from PubChem (CID 102039046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).