CID 169149349

C11H14B2FNO4S — CID 169149349

IUPAC—
SMILES[B]C(N)(O)C([B])(O)c1cc(OC)c(SCF)cc1OC
InChIInChI=1S/C11H14B2FNO4S/c1-18-7-4-9(20-5-14)8(19-2)3-6(7)10(12,16)11(13,15)17/h3-4,16-17H,5,15H2,1-2H3
InChIKeySSNHUXJUPYPQRW-UHFFFAOYSA-N
MW296.93 g/mol
LogP-0.19
Rot. Bonds6

About CID 169149349

CID 169149349 (PubChem CID 169149349) has the molecular formula C11H14B2FNO4S and a molecular weight of 296.93 g/mol.

Molecular Properties

Compound NameCID 169149349
PubChem CID169149349
Molecular FormulaC11H14B2FNO4S
Molecular Weight296.93 g/mol
Exact Mass297.08
IUPAC Name—
SMILES[B]C(N)(O)C([B])(O)c1cc(OC)c(SCF)cc1OC
InChIInChI=1S/C11H14B2FNO4S/c1-18-7-4-9(20-5-14)8(19-2)3-6(7)10(12,16)11(13,15)17/h3-4,16-17H,5,15H2,1-2H3
InChIKeySSNHUXJUPYPQRW-UHFFFAOYSA-N
XLogP-0.19
TPSA84.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.93
LogP ≤ 5-0.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

CID 169149318
CID 169149318
CID 162430150
CID 162430150
2-(2,5-dimethoxy-4-methylsulfanylphenyl)-2,2-difluoroethanol
CID 116841207
N-[2-[4-(fluoromethylsulfanyl)-2,5-dimethoxyphenyl]ethyl]propan-1-amine
CID 169149430
2-amino-3-(2-methoxy-4,5-dimethylphenyl)sulfanylpropanoic acid
CID 117034719
CID 169149670
CID 169149670
CID 169149646
CID 169149646
1,4-dimethoxy-2,5-bis(methylsulfanyl)benzene
CID 2802745
2-(2-fluoro-4-methoxy-5-propan-2-yloxyphenyl)propan-2-amine
CID 117355507
5-fluoro-2-methoxy-4-propylsulfanylaniline
CID 107260157
4-(2-fluoroethylsulfanyl)-3-methoxyaniline
CID 80694260
2-amino-2-(4-fluoro-2-methoxyphenyl)propan-1-ol
CID 55273470

Frequently Asked Questions

What is the IUPAC name of CID 169149349?
The IUPAC name of CID 169149349 (CID 169149349) is not available.
What is the SMILES notation for CID 169149349?
The canonical SMILES for CID 169149349 is [B]C(N)(O)C([B])(O)c1cc(OC)c(SCF)cc1OC.
What is the InChIKey of CID 169149349?
The InChIKey is SSNHUXJUPYPQRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14B2FNO4S/c1-18-7-4-9(20-5-14)8(19-2)3-6(7)10(12,16)11(13,15)17/h3-4,16-17H,5,15H2,1-2H3.
What are the key properties of CID 169149349?
CID 169149349 has a molecular weight of 296.93 g/mol, XLogP of -0.19, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 169149349 is sourced from PubChem (CID 169149349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).