CID 174036817

C16H11BO4S — CID 174036817

IUPAC—
SMILES[B]C(=O)OCCOc1ccc2c(=O)c3ccccc3sc2c1
InChIInChI=1S/C16H11BO4S/c17-16(19)21-8-7-20-10-5-6-12-14(9-10)22-13-4-2-1-3-11(13)15(12)18/h1-6,9H,7-8H2
InChIKeyJAAWSHNTQQBYNW-UHFFFAOYSA-N
MW310.14 g/mol
LogP3.10
Rot. Bonds4

About CID 174036817

CID 174036817 (PubChem CID 174036817) has the molecular formula C16H11BO4S and a molecular weight of 310.14 g/mol.

Molecular Properties

Compound NameCID 174036817
PubChem CID174036817
Molecular FormulaC16H11BO4S
Molecular Weight310.14 g/mol
Exact Mass310.05
IUPAC Name—
SMILES[B]C(=O)OCCOc1ccc2c(=O)c3ccccc3sc2c1
InChIInChI=1S/C16H11BO4S/c17-16(19)21-8-7-20-10-5-6-12-14(9-10)22-13-4-2-1-3-11(13)15(12)18/h1-6,9H,7-8H2
InChIKeyJAAWSHNTQQBYNW-UHFFFAOYSA-N
XLogP3.10
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.14
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(9-oxothioxanthen-2-yl)oxypropanoic acid
CID 67352192
2-(9-oxothioxanthen-2-yl)oxyethyl 2,2-dimethylbutanoate
CID 118603261
2-(3-hydroxypropoxy)thioxanthen-9-one
CID 143903572
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
3-[2-(9-oxothioxanthen-3-yl)oxyacetyl]oxypropyl but-2-enoate
CID 177308300
sodium 2-(9-oxothioxanthen-3-yl)oxyethanesulfonate
CID 87090572
2-[3-oxo-4-(9-oxothioxanthen-2-yl)oxybutan-2-yl]oxyethyl 2-(9-oxothioxanthen-2-yl)oxyacetate
CID 148664093
(9-oxothioxanthen-3-yl) acetate
CID 147267913
2-[bis(2-hydroxyethyl)amino]ethyl 2-(9-oxothioxanthen-2-yl)oxyacetate
CID 123638637
2-[2-[4-[2-hydroxyimino-3-[4-[2-(9-oxothioxanthen-2-yl)oxyethoxy]phenyl]propyl]phenoxy]ethoxy]thioxanthen-9-one
CID 167430697
2-ethoxythioxanthen-9-one
CID 14150410
9-oxothioxanthene-3-carboxamide
CID 10848607

Frequently Asked Questions

What is the IUPAC name of CID 174036817?
The IUPAC name of CID 174036817 (CID 174036817) is not available.
What is the SMILES notation for CID 174036817?
The canonical SMILES for CID 174036817 is [B]C(=O)OCCOc1ccc2c(=O)c3ccccc3sc2c1.
What is the InChIKey of CID 174036817?
The InChIKey is JAAWSHNTQQBYNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BO4S/c17-16(19)21-8-7-20-10-5-6-12-14(9-10)22-13-4-2-1-3-11(13)15(12)18/h1-6,9H,7-8H2.
What are the key properties of CID 174036817?
CID 174036817 has a molecular weight of 310.14 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174036817 is sourced from PubChem (CID 174036817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).