5-[5-[2-(2-hydroxyethylsulfanyl)propan-2-ylsulfanyl]-2-oxopentyl]-3,4-dimethylxanthen-9-one

C25H30O4S2 — CID 163385075

IUPAC5-[5-[2-(2-hydroxyethylsulfanyl)propan-2-ylsulfanyl]-2-oxopentyl]-3,4-dimethylxanthen-9-one
SMILESCc1ccc2c(=O)c3cccc(CC(=O)CCCSC(C)(C)SCCO)c3oc2c1C
InChIInChI=1S/C25H30O4S2/c1-16-10-11-21-22(28)20-9-5-7-18(24(20)29-23(21)17(16)2)15-19(27)8-6-13-30-25(3,4)31-14-12-26/h5,7,9-11,26H,6,8,12-15H2,1-4H3
InChIKeyGAAIBDHUMWSBJB-UHFFFAOYSA-N
MW458.65 g/mol
LogP5.65
Rot. Bonds10

About 5-[5-[2-(2-hydroxyethylsulfanyl)propan-2-ylsulfanyl]-2-oxopentyl]-3,4-dimethylxanthen-9-one

5-[5-[2-(2-hydroxyethylsulfanyl)propan-2-ylsulfanyl]-2-oxopentyl]-3,4-dimethylxanthen-9-one (PubChem CID 163385075) has the molecular formula C25H30O4S2 and a molecular weight of 458.65 g/mol. Its IUPAC name is 5-[5-[2-(2-hydroxyethylsulfanyl)propan-2-ylsulfanyl]-2-oxopentyl]-3,4-dimethylxanthen-9-one.

Molecular Properties

Compound Name5-[5-[2-(2-hydroxyethylsulfanyl)propan-2-ylsulfanyl]-2-oxopentyl]-3,4-dimethylxanthen-9-one
PubChem CID163385075
Molecular FormulaC25H30O4S2
Molecular Weight458.65 g/mol
Exact Mass458.16
IUPAC Name5-[5-[2-(2-hydroxyethylsulfanyl)propan-2-ylsulfanyl]-2-oxopentyl]-3,4-dimethylxanthen-9-one
SMILESCc1ccc2c(=O)c3cccc(CC(=O)CCCSC(C)(C)SCCO)c3oc2c1C
InChIInChI=1S/C25H30O4S2/c1-16-10-11-21-22(28)20-9-5-7-18(24(20)29-23(21)17(16)2)15-19(27)8-6-13-30-25(3,4)31-14-12-26/h5,7,9-11,26H,6,8,12-15H2,1-4H3
InChIKeyGAAIBDHUMWSBJB-UHFFFAOYSA-N
XLogP5.65
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.65
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 5-[5-[2-(2-hydroxyethylsulfanyl)propan-2-ylsulfanyl]-2-oxopentyl]-3,4-dimethylxanthen-9-one with MolForge

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Related Compounds

2-(5,6-dimethyl-9-oxoxanthen-4-yl)-N-propylacetamide
CID 71550063
3,4-dimethyl-5-prop-2-enylxanthen-9-one
CID 59287844
N'-(benzenecarbonothioyl)-2-(5,6-dimethyl-9-oxoxanthen-4-yl)acetohydrazide
CID 71550192
5-bromo-3,4-dimethylxanthen-9-one
CID 59287847
2-(5,6-dimethyl-9-oxoxanthen-1-yl)acetic acid
CID 24847680
5,6-dimethyl-9-oxoxanthene-4-carbaldehyde
CID 156873174
2-(7-bromo-5,6-dimethyl-9-oxoxanthen-4-yl)acetic acid
CID 24953684
sodium 2-(8-methyl-9-oxoxanthen-4-yl)acetic acid
CID 54600888
2-(2,5-dimethyl-9-oxoxanthen-4-yl)acetic acid
CID 14885534
2-(9-oxoxanthen-4-yl)acetic acid;propane
CID 91358687
N-[3-[(7,8-dimethyl-2-oxochromen-4-yl)methylamino]-2-methylphenyl]acetamide
CID 34068677
2-[3-methyl-4-oxo-2-[(E)-2-phenylethenyl]chromen-8-yl]acetic acid
CID 14985939

Frequently Asked Questions

What is the IUPAC name of 5-[5-[2-(2-hydroxyethylsulfanyl)propan-2-ylsulfanyl]-2-oxopentyl]-3,4-dimethylxanthen-9-one?
The IUPAC name of 5-[5-[2-(2-hydroxyethylsulfanyl)propan-2-ylsulfanyl]-2-oxopentyl]-3,4-dimethylxanthen-9-one (CID 163385075) is 5-[5-[2-(2-hydroxyethylsulfanyl)propan-2-ylsulfanyl]-2-oxopentyl]-3,4-dimethylxanthen-9-one.
What is the SMILES notation for 5-[5-[2-(2-hydroxyethylsulfanyl)propan-2-ylsulfanyl]-2-oxopentyl]-3,4-dimethylxanthen-9-one?
The canonical SMILES for 5-[5-[2-(2-hydroxyethylsulfanyl)propan-2-ylsulfanyl]-2-oxopentyl]-3,4-dimethylxanthen-9-one is Cc1ccc2c(=O)c3cccc(CC(=O)CCCSC(C)(C)SCCO)c3oc2c1C.
What is the InChIKey of 5-[5-[2-(2-hydroxyethylsulfanyl)propan-2-ylsulfanyl]-2-oxopentyl]-3,4-dimethylxanthen-9-one?
The InChIKey is GAAIBDHUMWSBJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30O4S2/c1-16-10-11-21-22(28)20-9-5-7-18(24(20)29-23(21)17(16)2)15-19(27)8-6-13-30-25(3,4)31-14-12-26/h5,7,9-11,26H,6,8,12-15H2,1-4H3.
What are the key properties of 5-[5-[2-(2-hydroxyethylsulfanyl)propan-2-ylsulfanyl]-2-oxopentyl]-3,4-dimethylxanthen-9-one?
5-[5-[2-(2-hydroxyethylsulfanyl)propan-2-ylsulfanyl]-2-oxopentyl]-3,4-dimethylxanthen-9-one has a molecular weight of 458.65 g/mol, XLogP of 5.65, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[2-(2-hydroxyethylsulfanyl)propan-2-ylsulfanyl]-2-oxopentyl]-3,4-dimethylxanthen-9-one is sourced from PubChem (CID 163385075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).