CID 176557102

C6H10BFO2S — CID 176557102

IUPAC—
SMILES[B]C(C)(F)C(=C)CCS(=O)O
InChIInChI=1S/C6H10BFO2S/c1-5(6(2,7)8)3-4-11(9)10/h1,3-4H2,2H3,(H,9,10)
InChIKeyJYCGBFMGMGFBBK-UHFFFAOYSA-N
MW176.02 g/mol
LogP1.01
Rot. Bonds4

About CID 176557102

CID 176557102 (PubChem CID 176557102) has the molecular formula C6H10BFO2S and a molecular weight of 176.02 g/mol.

Molecular Properties

Compound NameCID 176557102
PubChem CID176557102
Molecular FormulaC6H10BFO2S
Molecular Weight176.02 g/mol
Exact Mass176.05
IUPAC Name—
SMILES[B]C(C)(F)C(=C)CCS(=O)O
InChIInChI=1S/C6H10BFO2S/c1-5(6(2,7)8)3-4-11(9)10/h1,3-4H2,2H3,(H,9,10)
InChIKeyJYCGBFMGMGFBBK-UHFFFAOYSA-N
XLogP1.01
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.02
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 176557102?
The IUPAC name of CID 176557102 (CID 176557102) is not available.
What is the SMILES notation for CID 176557102?
The canonical SMILES for CID 176557102 is [B]C(C)(F)C(=C)CCS(=O)O.
What is the InChIKey of CID 176557102?
The InChIKey is JYCGBFMGMGFBBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10BFO2S/c1-5(6(2,7)8)3-4-11(9)10/h1,3-4H2,2H3,(H,9,10).
What are the key properties of CID 176557102?
CID 176557102 has a molecular weight of 176.02 g/mol, XLogP of 1.01, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176557102 is sourced from PubChem (CID 176557102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).