(4Z)-4-[(4-hydroxy-3-methylphenyl)-(2-hydroxysulfanylphenyl)methylidene]-2-methylcyclohexa-2,5-dien-1-one

C21H18O3S — CID 143920557

IUPAC(4Z)-4-[(4-hydroxy-3-methylphenyl)-(2-hydroxysulfanylphenyl)methylidene]-2-methylcyclohexa-2,5-dien-1-one
SMILESCC1=C/C(=C(/c2ccc(O)c(C)c2)c2ccccc2SO)C=CC1=O
InChIInChI=1S/C21H18O3S/c1-13-11-15(7-9-18(13)22)21(16-8-10-19(23)14(2)12-16)17-5-3-4-6-20(17)25-24/h3-12,22,24H,1-2H3/b21-16-
InChIKeyIUDCGLUNUMHAHM-PGMHBOJBSA-N
MW350.44 g/mol
LogP5.15
Rot. Bonds3

About (4Z)-4-[(4-hydroxy-3-methylphenyl)-(2-hydroxysulfanylphenyl)methylidene]-2-methylcyclohexa-2,5-dien-1-one

(4Z)-4-[(4-hydroxy-3-methylphenyl)-(2-hydroxysulfanylphenyl)methylidene]-2-methylcyclohexa-2,5-dien-1-one (PubChem CID 143920557) has the molecular formula C21H18O3S and a molecular weight of 350.44 g/mol. Its IUPAC name is (4Z)-4-[(4-hydroxy-3-methylphenyl)-(2-hydroxysulfanylphenyl)methylidene]-2-methylcyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name(4Z)-4-[(4-hydroxy-3-methylphenyl)-(2-hydroxysulfanylphenyl)methylidene]-2-methylcyclohexa-2,5-dien-1-one
PubChem CID143920557
Molecular FormulaC21H18O3S
Molecular Weight350.44 g/mol
Exact Mass350.10
IUPAC Name(4Z)-4-[(4-hydroxy-3-methylphenyl)-(2-hydroxysulfanylphenyl)methylidene]-2-methylcyclohexa-2,5-dien-1-one
SMILESCC1=C/C(=C(/c2ccc(O)c(C)c2)c2ccccc2SO)C=CC1=O
InChIInChI=1S/C21H18O3S/c1-13-11-15(7-9-18(13)22)21(16-8-10-19(23)14(2)12-16)17-5-3-4-6-20(17)25-24/h3-12,22,24H,1-2H3/b21-16-
InChIKeyIUDCGLUNUMHAHM-PGMHBOJBSA-N
XLogP5.15
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.44
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4Z)-2-methyl-4-[naphthalen-1-yl(phenyl)methylidene]cyclohexa-2,5-dien-1-one
CID 134936561
(4Z)-4-[(3,4-dihydroxyphenyl)-(2-sulfanylphenyl)methylidene]-2-hydroxycyclohexa-2,5-dien-1-one
CID 71193519
2-[carboxymethyl-[[2-hydroxy-3-methyl-5-[(Z)-(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)-(2-sulfophenyl)methyl]phenyl]methyl]amino]acetic acid
CID 23422379
2-hydroxy-4-[(3-oxido-4-oxocyclohexa-2,5-dien-1-ylidene)-(2-sulfophenyl)methyl]phenolate
CID 119078164
2-[(E)-(3-chloro-4-methylphenyl)-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonate
CID 59075360
2-methylcyclohexa-2,5-diene-1,4-dione
CID 141014502
N-[2-(difluoromethylsulfanyl)phenyl]-4-hydroxy-3-methylbenzamide
CID 103956330
4-[bis[3-(chloromethyl)-4-hydroxyphenyl]methylidene]-2-(chloromethyl)cyclohexa-2,5-dien-1-one
CID 139600127
4-hydroxy-3-methyl-N-[(2-methylphenyl)methyl]benzamide
CID 103951655
N-(2-chlorophenyl)-4-hydroxy-3-methylbenzamide
CID 103956204
4-hydroxy-N,N,3-trimethylbenzamide
CID 59263635
(4-hydroxy-3-methylphenyl)-(4-hydroxyphenyl)methanone
CID 19890098

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(4-hydroxy-3-methylphenyl)-(2-hydroxysulfanylphenyl)methylidene]-2-methylcyclohexa-2,5-dien-1-one?
The IUPAC name of (4Z)-4-[(4-hydroxy-3-methylphenyl)-(2-hydroxysulfanylphenyl)methylidene]-2-methylcyclohexa-2,5-dien-1-one (CID 143920557) is (4Z)-4-[(4-hydroxy-3-methylphenyl)-(2-hydroxysulfanylphenyl)methylidene]-2-methylcyclohexa-2,5-dien-1-one.
What is the SMILES notation for (4Z)-4-[(4-hydroxy-3-methylphenyl)-(2-hydroxysulfanylphenyl)methylidene]-2-methylcyclohexa-2,5-dien-1-one?
The canonical SMILES for (4Z)-4-[(4-hydroxy-3-methylphenyl)-(2-hydroxysulfanylphenyl)methylidene]-2-methylcyclohexa-2,5-dien-1-one is CC1=C/C(=C(/c2ccc(O)c(C)c2)c2ccccc2SO)C=CC1=O.
What is the InChIKey of (4Z)-4-[(4-hydroxy-3-methylphenyl)-(2-hydroxysulfanylphenyl)methylidene]-2-methylcyclohexa-2,5-dien-1-one?
The InChIKey is IUDCGLUNUMHAHM-PGMHBOJBSA-N. The full InChI is InChI=1S/C21H18O3S/c1-13-11-15(7-9-18(13)22)21(16-8-10-19(23)14(2)12-16)17-5-3-4-6-20(17)25-24/h3-12,22,24H,1-2H3/b21-16-.
What are the key properties of (4Z)-4-[(4-hydroxy-3-methylphenyl)-(2-hydroxysulfanylphenyl)methylidene]-2-methylcyclohexa-2,5-dien-1-one?
(4Z)-4-[(4-hydroxy-3-methylphenyl)-(2-hydroxysulfanylphenyl)methylidene]-2-methylcyclohexa-2,5-dien-1-one has a molecular weight of 350.44 g/mol, XLogP of 5.15, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(4-hydroxy-3-methylphenyl)-(2-hydroxysulfanylphenyl)methylidene]-2-methylcyclohexa-2,5-dien-1-one is sourced from PubChem (CID 143920557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).