CID 170623639

C12H16BFO2S — CID 170623639

IUPAC—
SMILES[B]c1ccc(SCC(OCC)OCC)cc1F
InChIInChI=1S/C12H16BFO2S/c1-3-15-12(16-4-2)8-17-9-5-6-10(13)11(14)7-9/h5-7,12H,3-4,8H2,1-2H3
InChIKeyPREKOZRJUFTJNB-UHFFFAOYSA-N
MW254.13 g/mol
LogP2.11
Rot. Bonds7

About CID 170623639

CID 170623639 (PubChem CID 170623639) has the molecular formula C12H16BFO2S and a molecular weight of 254.13 g/mol.

Molecular Properties

Compound NameCID 170623639
PubChem CID170623639
Molecular FormulaC12H16BFO2S
Molecular Weight254.13 g/mol
Exact Mass254.09
IUPAC Name—
SMILES[B]c1ccc(SCC(OCC)OCC)cc1F
InChIInChI=1S/C12H16BFO2S/c1-3-15-12(16-4-2)8-17-9-5-6-10(13)11(14)7-9/h5-7,12H,3-4,8H2,1-2H3
InChIKeyPREKOZRJUFTJNB-UHFFFAOYSA-N
XLogP2.11
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.13
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 170623639?
The IUPAC name of CID 170623639 (CID 170623639) is not available.
What is the SMILES notation for CID 170623639?
The canonical SMILES for CID 170623639 is [B]c1ccc(SCC(OCC)OCC)cc1F.
What is the InChIKey of CID 170623639?
The InChIKey is PREKOZRJUFTJNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BFO2S/c1-3-15-12(16-4-2)8-17-9-5-6-10(13)11(14)7-9/h5-7,12H,3-4,8H2,1-2H3.
What are the key properties of CID 170623639?
CID 170623639 has a molecular weight of 254.13 g/mol, XLogP of 2.11, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170623639 is sourced from PubChem (CID 170623639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).