2,4-bis(propan-2-ylsulfanyl)xanthen-9-one

C19H20O2S2 — CID 57143329

IUPAC2,4-bis(propan-2-ylsulfanyl)xanthen-9-one
SMILESCC(C)Sc1cc(SC(C)C)c2oc3ccccc3c(=O)c2c1
InChIInChI=1S/C19H20O2S2/c1-11(2)22-13-9-15-18(20)14-7-5-6-8-16(14)21-19(15)17(10-13)23-12(3)4/h5-12H,1-4H3
InChIKeyXUIYFGVYJPFINQ-UHFFFAOYSA-N
MW344.50 g/mol
LogP5.95
Rot. Bonds4

About 2,4-bis(propan-2-ylsulfanyl)xanthen-9-one

2,4-bis(propan-2-ylsulfanyl)xanthen-9-one (PubChem CID 57143329) has the molecular formula C19H20O2S2 and a molecular weight of 344.50 g/mol. Its IUPAC name is 2,4-bis(propan-2-ylsulfanyl)xanthen-9-one.

Molecular Properties

Compound Name2,4-bis(propan-2-ylsulfanyl)xanthen-9-one
PubChem CID57143329
Molecular FormulaC19H20O2S2
Molecular Weight344.50 g/mol
Exact Mass344.09
IUPAC Name2,4-bis(propan-2-ylsulfanyl)xanthen-9-one
SMILESCC(C)Sc1cc(SC(C)C)c2oc3ccccc3c(=O)c2c1
InChIInChI=1S/C19H20O2S2/c1-11(2)22-13-9-15-18(20)14-7-5-6-8-16(14)21-19(15)17(10-13)23-12(3)4/h5-12H,1-4H3
InChIKeyXUIYFGVYJPFINQ-UHFFFAOYSA-N
XLogP5.95
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.50
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

1-propan-2-ylsulfanylxanthen-9-one
CID 67242619
2,4-bis(1-sulfanylethyl)xanthen-9-one
CID 139534960
propane;xanthen-9-one
CID 90876458
2,4-diiodoxanthen-9-one
CID 172504971
4-(9-oxoxanthen-4-yl)xanthen-9-one
CID 58280681
4-ethylxanthen-9-one
CID 15075530
1,5,7-tris(nitrosulfanyl)xanthen-9-one
CID 57055562
4-methyl-2-(2-phenylpropan-2-yl)xanthen-9-one
CID 22107230
2-methylxanthen-9-one;xanthen-9-one
CID 70546954
4-(dimethoxymethyl)xanthen-9-one
CID 154941110
4-chloro-3-hydroxyxanthen-9-one
CID 15617000
4-bromo-2-propan-2-yldibenzofuran
CID 166912960

Frequently Asked Questions

What is the IUPAC name of 2,4-bis(propan-2-ylsulfanyl)xanthen-9-one?
The IUPAC name of 2,4-bis(propan-2-ylsulfanyl)xanthen-9-one (CID 57143329) is 2,4-bis(propan-2-ylsulfanyl)xanthen-9-one.
What is the SMILES notation for 2,4-bis(propan-2-ylsulfanyl)xanthen-9-one?
The canonical SMILES for 2,4-bis(propan-2-ylsulfanyl)xanthen-9-one is CC(C)Sc1cc(SC(C)C)c2oc3ccccc3c(=O)c2c1.
What is the InChIKey of 2,4-bis(propan-2-ylsulfanyl)xanthen-9-one?
The InChIKey is XUIYFGVYJPFINQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O2S2/c1-11(2)22-13-9-15-18(20)14-7-5-6-8-16(14)21-19(15)17(10-13)23-12(3)4/h5-12H,1-4H3.
What are the key properties of 2,4-bis(propan-2-ylsulfanyl)xanthen-9-one?
2,4-bis(propan-2-ylsulfanyl)xanthen-9-one has a molecular weight of 344.50 g/mol, XLogP of 5.95, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(propan-2-ylsulfanyl)xanthen-9-one is sourced from PubChem (CID 57143329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).