7-(4-butan-2-ylphenyl)sulfanyl-3,10-dihydroxy-3,4,6,7-tetrahydroanthracene-2,9-dione

C24H24O4S — CID 163634943

IUPAC7-(4-butan-2-ylphenyl)sulfanyl-3,10-dihydroxy-3,4,6,7-tetrahydroanthracene-2,9-dione
SMILESCCC(C)c1ccc(SC2C=C3C(=O)C4=CC(=O)C(O)CC4=C(O)C3=CC2)cc1
InChIInChI=1S/C24H24O4S/c1-3-13(2)14-4-6-15(7-5-14)29-16-8-9-17-18(10-16)24(28)20-12-22(26)21(25)11-19(20)23(17)27/h4-7,9-10,12-13,16,21,25,27H,3,8,11H2,1-2H3
InChIKeyVZGGEDVWIKVWDG-UHFFFAOYSA-N
MW408.52 g/mol
LogP4.57
Rot. Bonds4

About 7-(4-butan-2-ylphenyl)sulfanyl-3,10-dihydroxy-3,4,6,7-tetrahydroanthracene-2,9-dione

7-(4-butan-2-ylphenyl)sulfanyl-3,10-dihydroxy-3,4,6,7-tetrahydroanthracene-2,9-dione (PubChem CID 163634943) has the molecular formula C24H24O4S and a molecular weight of 408.52 g/mol. Its IUPAC name is 7-(4-butan-2-ylphenyl)sulfanyl-3,10-dihydroxy-3,4,6,7-tetrahydroanthracene-2,9-dione.

Molecular Properties

Compound Name7-(4-butan-2-ylphenyl)sulfanyl-3,10-dihydroxy-3,4,6,7-tetrahydroanthracene-2,9-dione
PubChem CID163634943
Molecular FormulaC24H24O4S
Molecular Weight408.52 g/mol
Exact Mass408.14
IUPAC Name7-(4-butan-2-ylphenyl)sulfanyl-3,10-dihydroxy-3,4,6,7-tetrahydroanthracene-2,9-dione
SMILESCCC(C)c1ccc(SC2C=C3C(=O)C4=CC(=O)C(O)CC4=C(O)C3=CC2)cc1
InChIInChI=1S/C24H24O4S/c1-3-13(2)14-4-6-15(7-5-14)29-16-8-9-17-18(10-16)24(28)20-12-22(26)21(25)11-19(20)23(17)27/h4-7,9-10,12-13,16,21,25,27H,3,8,11H2,1-2H3
InChIKeyVZGGEDVWIKVWDG-UHFFFAOYSA-N
XLogP4.57
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.52
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 7-(4-butan-2-ylphenyl)sulfanyl-3,10-dihydroxy-3,4,6,7-tetrahydroanthracene-2,9-dione with MolForge

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Related Compounds

(3E,4aS,5S)-5-hydroxy-1,4a-dimethyl-3-[(4-methylsulfanylphenyl)methylidene]-5,6,7,8-tetrahydro-4H-naphthalen-2-one
CID 11709669
4-butyl-5-[(E)-1-hydroxy-3-phenylprop-2-enyl]-2-(4-methylphenyl)sulfanylcyclopent-2-en-1-one
CID 15728527
3-Hydroxy-5-[4-(n-butylthio)phenyl]cyclohex-2-en-1-one
CID 20257176
4-Butyl-5-(1-hydroxy-3-phenylprop-2-enyl)-2-(4-methylphenyl)sulfanylcyclopent-2-en-1-one
CID 57087508
(3E,4R,4aS,5S)-5-hydroxy-4-methyl-3-[(4-methylsulfanylphenyl)methylidene]-4a-prop-2-enyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one
CID 68962660
(4R,4aS,5S)-5-hydroxy-4-methyl-3-[(4-methylsulfanylphenyl)methylidene]-4a-prop-2-enyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one
CID 68962661
(4aS,5S)-5-hydroxy-1,4a-dimethyl-3-[(4-methylsulfanylphenyl)methylidene]-5,6,7,8-tetrahydro-4H-naphthalen-2-one
CID 68965085
(3E,4aS,5S)-5-hydroxy-4a-methyl-3-[(4-methylsulfanylphenyl)methylidene]-5,6,7,8-tetrahydro-4H-naphthalen-2-one
CID 68966845
(4aS,5S)-5-hydroxy-4a-methyl-3-[(4-methylsulfanylphenyl)methylidene]-5,6,7,8-tetrahydro-4H-naphthalen-2-one
CID 68966848
(3E,4R,4aS,5S)-5-hydroxy-4,4a-dimethyl-3-[(4-methylsulfanylphenyl)methylidene]-5,6,7,8-tetrahydro-4H-naphthalen-2-one
CID 68969331
(4R,4aS,5S)-5-hydroxy-4,4a-dimethyl-3-[(4-methylsulfanylphenyl)methylidene]-5,6,7,8-tetrahydro-4H-naphthalen-2-one
CID 68969333
(5R)-5-(2-hydroxyheptan-2-yl)-2-methylcyclohex-2-en-1-ol;(5R)-5-(2-hydroxyheptan-2-yl)-2-methylcyclohex-2-en-1-one;(5R)-5-(2-hydroxyundecan-2-yl)-2-methylcyclohex-2-en-1-one;(5S)-2-methyl-3-phenylsulfanyl-5-prop-1-en-2-ylcyclohex-2-en-1-one
CID 157795533

Frequently Asked Questions

What is the IUPAC name of 7-(4-butan-2-ylphenyl)sulfanyl-3,10-dihydroxy-3,4,6,7-tetrahydroanthracene-2,9-dione?
The IUPAC name of 7-(4-butan-2-ylphenyl)sulfanyl-3,10-dihydroxy-3,4,6,7-tetrahydroanthracene-2,9-dione (CID 163634943) is 7-(4-butan-2-ylphenyl)sulfanyl-3,10-dihydroxy-3,4,6,7-tetrahydroanthracene-2,9-dione.
What is the SMILES notation for 7-(4-butan-2-ylphenyl)sulfanyl-3,10-dihydroxy-3,4,6,7-tetrahydroanthracene-2,9-dione?
The canonical SMILES for 7-(4-butan-2-ylphenyl)sulfanyl-3,10-dihydroxy-3,4,6,7-tetrahydroanthracene-2,9-dione is CCC(C)c1ccc(SC2C=C3C(=O)C4=CC(=O)C(O)CC4=C(O)C3=CC2)cc1.
What is the InChIKey of 7-(4-butan-2-ylphenyl)sulfanyl-3,10-dihydroxy-3,4,6,7-tetrahydroanthracene-2,9-dione?
The InChIKey is VZGGEDVWIKVWDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24O4S/c1-3-13(2)14-4-6-15(7-5-14)29-16-8-9-17-18(10-16)24(28)20-12-22(26)21(25)11-19(20)23(17)27/h4-7,9-10,12-13,16,21,25,27H,3,8,11H2,1-2H3.
What are the key properties of 7-(4-butan-2-ylphenyl)sulfanyl-3,10-dihydroxy-3,4,6,7-tetrahydroanthracene-2,9-dione?
7-(4-butan-2-ylphenyl)sulfanyl-3,10-dihydroxy-3,4,6,7-tetrahydroanthracene-2,9-dione has a molecular weight of 408.52 g/mol, XLogP of 4.57, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-butan-2-ylphenyl)sulfanyl-3,10-dihydroxy-3,4,6,7-tetrahydroanthracene-2,9-dione is sourced from PubChem (CID 163634943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).