CID 89291959

C7H5BO2S — CID 89291959

IUPAC—
SMILES[B]c1ccc(/C=C/C(=O)O)s1
InChIInChI=1S/C7H5BO2S/c8-6-3-1-5(11-6)2-4-7(9)10/h1-4H,(H,9,10)/b4-2+
InChIKeyJYLAFFZIUJSUFQ-DUXPYHPUSA-N
MW163.99 g/mol
LogP0.64
Rot. Bonds2

About CID 89291959

CID 89291959 (PubChem CID 89291959) has the molecular formula C7H5BO2S and a molecular weight of 163.99 g/mol.

Molecular Properties

Compound NameCID 89291959
PubChem CID89291959
Molecular FormulaC7H5BO2S
Molecular Weight163.99 g/mol
Exact Mass164.01
IUPAC Name—
SMILES[B]c1ccc(/C=C/C(=O)O)s1
InChIInChI=1S/C7H5BO2S/c8-6-3-1-5(11-6)2-4-7(9)10/h1-4H,(H,9,10)/b4-2+
InChIKeyJYLAFFZIUJSUFQ-DUXPYHPUSA-N
XLogP0.64
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.99
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(5-cyanothiophen-2-yl)prop-2-enoic acid
CID 67935433
3-[5-[(dimethylamino)methyl]thiophen-2-yl]prop-2-enoic acid
CID 54106316
(E)-3-[5-(4-iodophenyl)thiophen-2-yl]prop-2-enoic acid
CID 43154002
(E)-3-[5-(3,5-difluorophenyl)thiophen-2-yl]prop-2-enoic acid
CID 43331633
(E)-3-[5-(pyrrolidine-1-carbonyl)thiophen-2-yl]prop-2-enoic acid
CID 94231025
(E)-3-[5-(4-methoxyphenyl)thiophen-2-yl]prop-2-enoic acid
CID 11311515
(E)-3-(5-heptylthiophen-2-yl)prop-2-enoic acid
CID 15919237
(E)-3-[5-(diethylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
CID 94231033
(E)-3-[5-[(4-oxo-1-pyridinyl)methyl]thiophen-2-yl]prop-2-enoic acid
CID 55127568
3-[5-(3-chlorophenyl)thiophen-2-yl]prop-2-enoic acid
CID 53412007
3-[5-[2-(dimethylamino)ethylcarbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 54971487
(E)-3-[5-(propylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
CID 109375185

Frequently Asked Questions

What is the IUPAC name of CID 89291959?
The IUPAC name of CID 89291959 (CID 89291959) is not available.
What is the SMILES notation for CID 89291959?
The canonical SMILES for CID 89291959 is [B]c1ccc(/C=C/C(=O)O)s1.
What is the InChIKey of CID 89291959?
The InChIKey is JYLAFFZIUJSUFQ-DUXPYHPUSA-N. The full InChI is InChI=1S/C7H5BO2S/c8-6-3-1-5(11-6)2-4-7(9)10/h1-4H,(H,9,10)/b4-2+.
What are the key properties of CID 89291959?
CID 89291959 has a molecular weight of 163.99 g/mol, XLogP of 0.64, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89291959 is sourced from PubChem (CID 89291959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).