CID 89036710

C11H9BO3S — CID 89036710

IUPAC—
SMILES[B]c1c(C(O)C(=O)OC)sc2ccccc12
InChIInChI=1S/C11H9BO3S/c1-15-11(14)9(13)10-8(12)6-4-2-3-5-7(6)16-10/h2-5,9,13H,1H3
InChIKeyDOAUAZXMKHETGG-UHFFFAOYSA-N
MW232.07 g/mol
LogP0.90
Rot. Bonds2

About CID 89036710

CID 89036710 (PubChem CID 89036710) has the molecular formula C11H9BO3S and a molecular weight of 232.07 g/mol.

Molecular Properties

Compound NameCID 89036710
PubChem CID89036710
Molecular FormulaC11H9BO3S
Molecular Weight232.07 g/mol
Exact Mass232.04
IUPAC Name—
SMILES[B]c1c(C(O)C(=O)OC)sc2ccccc12
InChIInChI=1S/C11H9BO3S/c1-15-11(14)9(13)10-8(12)6-4-2-3-5-7(6)16-10/h2-5,9,13H,1H3
InChIKeyDOAUAZXMKHETGG-UHFFFAOYSA-N
XLogP0.90
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.07
LogP ≤ 50.90
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

CID 89036709
CID 89036709
methyl 2,3-dihydroxy-3-(3-methyl-1-benzothiophen-2-yl)propanoate
CID 171865416
methyl 2-[2,3-dihydroxy-4-(1-hydroxy-2-methoxy-2-oxoethyl)naphthalen-1-yl]-2-hydroxyacetate
CID 102213492
methyl 2-(4-bromo-1-benzothiophen-2-yl)-2-hydroxyacetate
CID 115071904
methyl 2-(1,3-benzothiazol-2-yl)-2-hydroxyacetate
CID 45077460
methyl 2-hydroxy-2-(2-methyl-1,3-thiazol-5-yl)acetate
CID 130580412
dimethyl 2-(2-oxo-1,3-benzothiazol-3-yl)propanedioate
CID 4608224
dimethyl 2,3-bis(2-methyl-1-benzothiophen-3-yl)but-2-enedioate
CID 68816098
methyl 3-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-2-hydroxypropanoate
CID 103879219
ethyl 2-hydroxy-2-(2-phenyl-1-benzothiophen-3-yl)acetate
CID 70813709
methyl 2-(9H-carbazol-3-yl)-2-hydroxyacetate
CID 117390881
methyl 2-hydroxy-2-[2-(2-hydroxypropan-2-yl)phenyl]acetate
CID 117108610

Frequently Asked Questions

What is the IUPAC name of CID 89036710?
The IUPAC name of CID 89036710 (CID 89036710) is not available.
What is the SMILES notation for CID 89036710?
The canonical SMILES for CID 89036710 is [B]c1c(C(O)C(=O)OC)sc2ccccc12.
What is the InChIKey of CID 89036710?
The InChIKey is DOAUAZXMKHETGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BO3S/c1-15-11(14)9(13)10-8(12)6-4-2-3-5-7(6)16-10/h2-5,9,13H,1H3.
What are the key properties of CID 89036710?
CID 89036710 has a molecular weight of 232.07 g/mol, XLogP of 0.90, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89036710 is sourced from PubChem (CID 89036710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).