2,4-bis(1-sulfanylethyl)xanthen-9-one

C17H16O2S2 — CID 139534960

IUPAC2,4-bis(1-sulfanylethyl)xanthen-9-one
SMILESCC(S)c1cc(C(C)S)c2oc3ccccc3c(=O)c2c1
InChIInChI=1S/C17H16O2S2/c1-9(20)11-7-13(10(2)21)17-14(8-11)16(18)12-5-3-4-6-15(12)19-17/h3-10,20-21H,1-2H3
InChIKeyUYRXDEYTMGRIGE-UHFFFAOYSA-N
MW316.45 g/mol
LogP4.93
Rot. Bonds2

About 2,4-bis(1-sulfanylethyl)xanthen-9-one

2,4-bis(1-sulfanylethyl)xanthen-9-one (PubChem CID 139534960) has the molecular formula C17H16O2S2 and a molecular weight of 316.45 g/mol. Its IUPAC name is 2,4-bis(1-sulfanylethyl)xanthen-9-one.

Molecular Properties

Compound Name2,4-bis(1-sulfanylethyl)xanthen-9-one
PubChem CID139534960
Molecular FormulaC17H16O2S2
Molecular Weight316.45 g/mol
Exact Mass316.06
IUPAC Name2,4-bis(1-sulfanylethyl)xanthen-9-one
SMILESCC(S)c1cc(C(C)S)c2oc3ccccc3c(=O)c2c1
InChIInChI=1S/C17H16O2S2/c1-9(20)11-7-13(10(2)21)17-14(8-11)16(18)12-5-3-4-6-15(12)19-17/h3-10,20-21H,1-2H3
InChIKeyUYRXDEYTMGRIGE-UHFFFAOYSA-N
XLogP4.93
TPSA30.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2,4-bis(propan-2-ylsulfanyl)xanthen-9-one
CID 57143329
4-(dimethoxymethyl)xanthen-9-one
CID 154941110
potassium 5,7-bis(1-hydroxyethyl)-9-oxoxanthene-2-carboxylate
CID 23702032
2-methylxanthen-9-one;xanthen-9-one
CID 70546954
9-oxo-5,7-di(propan-2-yl)xanthene-2-carboxylic acid
CID 12825847
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
7-bromo-[1]benzofuro[3,2-b]chromen-11-one
CID 153449994
4-methyl-2-(2-phenylpropan-2-yl)xanthen-9-one
CID 22107230
3-hydroxy-2-phenylchromeno[2,3-c]pyridine-1,5-dione
CID 163192365

Frequently Asked Questions

What is the IUPAC name of 2,4-bis(1-sulfanylethyl)xanthen-9-one?
The IUPAC name of 2,4-bis(1-sulfanylethyl)xanthen-9-one (CID 139534960) is 2,4-bis(1-sulfanylethyl)xanthen-9-one.
What is the SMILES notation for 2,4-bis(1-sulfanylethyl)xanthen-9-one?
The canonical SMILES for 2,4-bis(1-sulfanylethyl)xanthen-9-one is CC(S)c1cc(C(C)S)c2oc3ccccc3c(=O)c2c1.
What is the InChIKey of 2,4-bis(1-sulfanylethyl)xanthen-9-one?
The InChIKey is UYRXDEYTMGRIGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O2S2/c1-9(20)11-7-13(10(2)21)17-14(8-11)16(18)12-5-3-4-6-15(12)19-17/h3-10,20-21H,1-2H3.
What are the key properties of 2,4-bis(1-sulfanylethyl)xanthen-9-one?
2,4-bis(1-sulfanylethyl)xanthen-9-one has a molecular weight of 316.45 g/mol, XLogP of 4.93, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(1-sulfanylethyl)xanthen-9-one is sourced from PubChem (CID 139534960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).