CID 20576804

C6H10BNO3S — CID 20576804

IUPAC—
SMILES[B]SOCC/C=C/C(N)C(=O)O
InChIInChI=1S/C6H10BNO3S/c7-12-11-4-2-1-3-5(8)6(9)10/h1,3,5H,2,4,8H2,(H,9,10)/b3-1+
InChIKeyHLTAXUHUONTEQT-HNQUOIGGSA-N
MW187.03 g/mol
LogP0.09
Rot. Bonds6

About CID 20576804

CID 20576804 (PubChem CID 20576804) has the molecular formula C6H10BNO3S and a molecular weight of 187.03 g/mol.

Molecular Properties

Compound NameCID 20576804
PubChem CID20576804
Molecular FormulaC6H10BNO3S
Molecular Weight187.03 g/mol
Exact Mass187.05
IUPAC Name—
SMILES[B]SOCC/C=C/C(N)C(=O)O
InChIInChI=1S/C6H10BNO3S/c7-12-11-4-2-1-3-5(8)6(9)10/h1,3,5H,2,4,8H2,(H,9,10)/b3-1+
InChIKeyHLTAXUHUONTEQT-HNQUOIGGSA-N
XLogP0.09
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.03
LogP ≤ 50.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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(E)-2-amino-4-chlorobut-3-enoic acid
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4-(2-acetamidoethoxy)-2-aminobut-3-enoic acid
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(Z)-2,7-diaminooct-4-enedioic acid
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2-amino-4-ethylsulfonylbut-3-enoic acid
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(2R)-2-amino-3-sulfinylpropanoic acid
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2-amino-3-sulfonylpropanoic acid
CID 22381085

Frequently Asked Questions

What is the IUPAC name of CID 20576804?
The IUPAC name of CID 20576804 (CID 20576804) is not available.
What is the SMILES notation for CID 20576804?
The canonical SMILES for CID 20576804 is [B]SOCC/C=C/C(N)C(=O)O.
What is the InChIKey of CID 20576804?
The InChIKey is HLTAXUHUONTEQT-HNQUOIGGSA-N. The full InChI is InChI=1S/C6H10BNO3S/c7-12-11-4-2-1-3-5(8)6(9)10/h1,3,5H,2,4,8H2,(H,9,10)/b3-1+.
What are the key properties of CID 20576804?
CID 20576804 has a molecular weight of 187.03 g/mol, XLogP of 0.09, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 20576804 is sourced from PubChem (CID 20576804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).