CID 88547947

C19H17B2O3S — CID 88547947

IUPAC—
SMILES[B][B]CC(=O)COc1cc(C(C)C)c2sc3ccccc3c(=O)c2c1
InChIInChI=1S/C19H17B2O3S/c1-11(2)15-7-13(24-10-12(22)9-21-20)8-16-18(23)14-5-3-4-6-17(14)25-19(15)16/h3-8,11H,9-10H2,1-2H3
InChIKeyJBHHFONOXHFXSR-UHFFFAOYSA-N
MW347.03 g/mol
LogP3.69
Rot. Bonds6

About CID 88547947

CID 88547947 (PubChem CID 88547947) has the molecular formula C19H17B2O3S and a molecular weight of 347.03 g/mol.

Molecular Properties

Compound NameCID 88547947
PubChem CID88547947
Molecular FormulaC19H17B2O3S
Molecular Weight347.03 g/mol
Exact Mass347.11
IUPAC Name—
SMILES[B][B]CC(=O)COc1cc(C(C)C)c2sc3ccccc3c(=O)c2c1
InChIInChI=1S/C19H17B2O3S/c1-11(2)15-7-13(24-10-12(22)9-21-20)8-16-18(23)14-5-3-4-6-17(14)25-19(15)16/h3-8,11H,9-10H2,1-2H3
InChIKeyJBHHFONOXHFXSR-UHFFFAOYSA-N
XLogP3.69
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.03
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[9-oxo-2,4-di(propan-2-yl)thioxanthene-1-carbonyl]-2,4-di(propan-2-yl)thioxanthen-9-one
CID 174821538
2-ethoxythioxanthen-9-one
CID 14150410
2,4-bis(1-bromoethyl)thioxanthen-9-one
CID 118103146
bis([3-(3,4-dimethyl-9-oxothioxanthen-2-yl)oxy-2-hydroxypropyl]-trimethylazanium);methane
CID 157063668
2-[3-oxo-4-(9-oxothioxanthen-2-yl)oxybutan-2-yl]oxyethyl 2-(9-oxothioxanthen-2-yl)oxyacetate
CID 148664093
2-(3-methoxy-3-methyl-2-oxobutoxy)thioxanthen-9-one
CID 143687369
N,N-bis(2-hydroxyethyl)-2-(9-oxothioxanthen-2-yl)oxyacetamide
CID 58434152
2-chloro-7-(trifluoromethyl)thioxanthen-9-one;2,4-di(propan-2-yl)thioxanthen-9-one
CID 70872237
CID 174036817
CID 174036817
2-[3-[2-[2-(9-oxothioxanthen-2-yl)oxyacetyl]oxyethoxy]-2,2-bis[2-[2-(9-oxothioxanthen-2-yl)oxyacetyl]oxyethoxymethyl]propoxy]ethyl 2-(9-oxothioxanthen-2-yl)oxyacetate
CID 59601977
2,4-di(propan-2-yl)thioxanthen-9-one;2-phenyl-4,6-bis(trichloromethyl)-1,3,5-triazine
CID 159823184
3-(9-oxothioxanthen-2-yl)oxypropanoic acid
CID 67352192

Frequently Asked Questions

What is the IUPAC name of CID 88547947?
The IUPAC name of CID 88547947 (CID 88547947) is not available.
What is the SMILES notation for CID 88547947?
The canonical SMILES for CID 88547947 is [B][B]CC(=O)COc1cc(C(C)C)c2sc3ccccc3c(=O)c2c1.
What is the InChIKey of CID 88547947?
The InChIKey is JBHHFONOXHFXSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17B2O3S/c1-11(2)15-7-13(24-10-12(22)9-21-20)8-16-18(23)14-5-3-4-6-17(14)25-19(15)16/h3-8,11H,9-10H2,1-2H3.
What are the key properties of CID 88547947?
CID 88547947 has a molecular weight of 347.03 g/mol, XLogP of 3.69, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88547947 is sourced from PubChem (CID 88547947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).