4-(4,5-dihydroxy-2-methylphenyl)sulfanylchromen-2-one

C16H12O4S — CID 25128694

IUPAC4-(4,5-dihydroxy-2-methylphenyl)sulfanylchromen-2-one
SMILESCc1cc(O)c(O)cc1Sc1cc(=O)oc2ccccc12
InChIInChI=1S/C16H12O4S/c1-9-6-11(17)12(18)7-14(9)21-15-8-16(19)20-13-5-3-2-4-10(13)15/h2-8,17-18H,1H3
InChIKeyHQVOGYPBRCVBSV-UHFFFAOYSA-N
MW300.34 g/mol
LogP3.66
Rot. Bonds2

About 4-(4,5-dihydroxy-2-methylphenyl)sulfanylchromen-2-one

4-(4,5-dihydroxy-2-methylphenyl)sulfanylchromen-2-one (PubChem CID 25128694) has the molecular formula C16H12O4S and a molecular weight of 300.34 g/mol. Its IUPAC name is 4-(4,5-dihydroxy-2-methylphenyl)sulfanylchromen-2-one.

Molecular Properties

Compound Name4-(4,5-dihydroxy-2-methylphenyl)sulfanylchromen-2-one
PubChem CID25128694
Molecular FormulaC16H12O4S
Molecular Weight300.34 g/mol
Exact Mass300.05
IUPAC Name4-(4,5-dihydroxy-2-methylphenyl)sulfanylchromen-2-one
SMILESCc1cc(O)c(O)cc1Sc1cc(=O)oc2ccccc12
InChIInChI=1S/C16H12O4S/c1-9-6-11(17)12(18)7-14(9)21-15-8-16(19)20-13-5-3-2-4-10(13)15/h2-8,17-18H,1H3
InChIKeyHQVOGYPBRCVBSV-UHFFFAOYSA-N
XLogP3.66
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

4-(2-hydroxyethylsulfanyl)chromen-2-one
CID 119082990
dimethyltin;4-methylchromen-2-one
CID 175284443
4-(1,3-benzoxazol-2-ylsulfanyl)chromen-2-one
CID 23962876
4-(1-methylimidazol-2-yl)sulfanylchromen-2-one
CID 15942976
1,1-diaminourea;4-methylchromen-2-one
CID 174896620
4-(2-chloroprop-2-enylsulfanyl)chromen-2-one
CID 12995365
4-(2-bromophenyl)sulfanyl-6-hydroxychromen-2-one
CID 102179849
5-hydroxychromen-2-one
CID 5318179
S-[4-(2-oxochromen-4-yl)sulfanylbutyl] 2-methylpropanethioate
CID 164525487
4-(4-hydroxyphenyl)chromen-2-one
CID 87209427
4-(1,2-dihydroxyethyl)chromen-2-one
CID 175926732
4-hydroxy-8-methylchromen-2-one
CID 54676122

Frequently Asked Questions

What is the IUPAC name of 4-(4,5-dihydroxy-2-methylphenyl)sulfanylchromen-2-one?
The IUPAC name of 4-(4,5-dihydroxy-2-methylphenyl)sulfanylchromen-2-one (CID 25128694) is 4-(4,5-dihydroxy-2-methylphenyl)sulfanylchromen-2-one.
What is the SMILES notation for 4-(4,5-dihydroxy-2-methylphenyl)sulfanylchromen-2-one?
The canonical SMILES for 4-(4,5-dihydroxy-2-methylphenyl)sulfanylchromen-2-one is Cc1cc(O)c(O)cc1Sc1cc(=O)oc2ccccc12.
What is the InChIKey of 4-(4,5-dihydroxy-2-methylphenyl)sulfanylchromen-2-one?
The InChIKey is HQVOGYPBRCVBSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O4S/c1-9-6-11(17)12(18)7-14(9)21-15-8-16(19)20-13-5-3-2-4-10(13)15/h2-8,17-18H,1H3.
What are the key properties of 4-(4,5-dihydroxy-2-methylphenyl)sulfanylchromen-2-one?
4-(4,5-dihydroxy-2-methylphenyl)sulfanylchromen-2-one has a molecular weight of 300.34 g/mol, XLogP of 3.66, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,5-dihydroxy-2-methylphenyl)sulfanylchromen-2-one is sourced from PubChem (CID 25128694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).