CID 20595771

C11H11BFNO3S — CID 20595771

IUPAC—
SMILES[B]C(=O)NC(CSc1ccc(F)cc1)C(=O)OC
InChIInChI=1S/C11H11BFNO3S/c1-17-10(15)9(14-11(12)16)6-18-8-4-2-7(13)3-5-8/h2-5,9H,6H2,1H3,(H,14,16)
InChIKeyCKIYIHJZKIXQRO-UHFFFAOYSA-N
MW267.09 g/mol
LogP1.34
Rot. Bonds5

About CID 20595771

CID 20595771 (PubChem CID 20595771) has the molecular formula C11H11BFNO3S and a molecular weight of 267.09 g/mol.

Molecular Properties

Compound NameCID 20595771
PubChem CID20595771
Molecular FormulaC11H11BFNO3S
Molecular Weight267.09 g/mol
Exact Mass267.05
IUPAC Name—
SMILES[B]C(=O)NC(CSc1ccc(F)cc1)C(=O)OC
InChIInChI=1S/C11H11BFNO3S/c1-17-10(15)9(14-11(12)16)6-18-8-4-2-7(13)3-5-8/h2-5,9H,6H2,1H3,(H,14,16)
InChIKeyCKIYIHJZKIXQRO-UHFFFAOYSA-N
XLogP1.34
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.09
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-Acetamido-3-phenylsulfanylpropanoic acid
CID 95526
Phenylmercapturic Acid
CID 2723735
2-[2-(4-Fluorophenyl)sulfanylethylamino]acetic acid
CID 43465874
(2S)-2-[(2-phenylsulfanylacetyl)amino]propanoic acid
CID 61131667
[2-(Cyclopropylamino)-2-oxoethyl] 2-(4-fluorophenyl)sulfanylacetate
CID 4857152
Ethyl 2-[3-(4-fluorophenyl)sulfanylpropanoylamino]propanoate
CID 47069933
3-(4-fluorophenyl)sulfanyl-N-(1-methoxypropan-2-yl)propanamide
CID 51072682
(2S)-2-(3-phenylsulfanylpropanoylamino)propanoic acid
CID 92918863
(S)-phenylmercapturic acid
CID 36691342
(R)-2-Acetamido-3-((4-fluorophenyl)thio)propanoic acid
CID 40427205
methyl (2R)-2-acetamido-3-(4-fluorophenyl)sulfanylpropanoate
CID 178346446
methyl (2R)-3-(4-fluorophenyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 132522483

Frequently Asked Questions

What is the IUPAC name of CID 20595771?
The IUPAC name of CID 20595771 (CID 20595771) is not available.
What is the SMILES notation for CID 20595771?
The canonical SMILES for CID 20595771 is [B]C(=O)NC(CSc1ccc(F)cc1)C(=O)OC.
What is the InChIKey of CID 20595771?
The InChIKey is CKIYIHJZKIXQRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BFNO3S/c1-17-10(15)9(14-11(12)16)6-18-8-4-2-7(13)3-5-8/h2-5,9H,6H2,1H3,(H,14,16).
What are the key properties of CID 20595771?
CID 20595771 has a molecular weight of 267.09 g/mol, XLogP of 1.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 20595771 is sourced from PubChem (CID 20595771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).