CID 158646339

C13H24BFO4S — CID 158646339

IUPAC—
SMILESCC(C)(O)C(C)(C)O.O.O.[B]c1ccc(SC)cc1F
InChIInChI=1S/C7H6BFS.C6H14O2.2H2O/c1-10-5-2-3-6(8)7(9)4-5;1-5(2,7)6(3,4)8;;/h2-4H,1H3;7-8H,1-4H3;2*1H2
InChIKeyYEXXLTIHUPHIHS-UHFFFAOYSA-N
MW306.21 g/mol
LogP0.22
Rot. Bonds2

About CID 158646339

CID 158646339 (PubChem CID 158646339) has the molecular formula C13H24BFO4S and a molecular weight of 306.21 g/mol.

Molecular Properties

Compound NameCID 158646339
PubChem CID158646339
Molecular FormulaC13H24BFO4S
Molecular Weight306.21 g/mol
Exact Mass306.15
IUPAC Name—
SMILESCC(C)(O)C(C)(C)O.O.O.[B]c1ccc(SC)cc1F
InChIInChI=1S/C7H6BFS.C6H14O2.2H2O/c1-10-5-2-3-6(8)7(9)4-5;1-5(2,7)6(3,4)8;;/h2-4H,1H3;7-8H,1-4H3;2*1H2
InChIKeyYEXXLTIHUPHIHS-UHFFFAOYSA-N
XLogP0.22
TPSA103.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.21
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-1-(2-fluoro-4-methylsulfanylphenyl)sulfanyl-4-methylsulfanylbenzene
CID 139623422
2-fluoro-1-methyl-4-methylsulfanylbenzene
CID 53414492
2-fluoro-4-methylsulfanylbenzenesulfonyl chloride
CID 84702221
2-(2-fluoro-4-methylsulfanylphenyl)-2-oxoacetic acid
CID 117305144
2-bromo-1-fluoro-4-methylsulfanylbenzene
CID 83409864
1,4-bis(methylsulfanyl)benzene;methanol
CID 143321779
2-fluoro-N'-methyl-4-methylsulfanylbenzenecarboximidamide
CID 143388120
2-fluoro-6-methyl-4-methylsulfanylphenol
CID 142559998
2-methyl-4-(3-methylsulfanylphenyl)but-3-yn-2-ol
CID 14637728
1,5-bis(2-fluoro-4-methylsulfanylphenyl)pentan-3-one
CID 174941517
1-fluoro-4-methylsulfanyl-2-(trifluoromethoxy)benzene
CID 123833545
1-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-4-methylsulfanylbenzene
CID 12040597

Frequently Asked Questions

What is the IUPAC name of CID 158646339?
The IUPAC name of CID 158646339 (CID 158646339) is not available.
What is the SMILES notation for CID 158646339?
The canonical SMILES for CID 158646339 is CC(C)(O)C(C)(C)O.O.O.[B]c1ccc(SC)cc1F.
What is the InChIKey of CID 158646339?
The InChIKey is YEXXLTIHUPHIHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BFS.C6H14O2.2H2O/c1-10-5-2-3-6(8)7(9)4-5;1-5(2,7)6(3,4)8;;/h2-4H,1H3;7-8H,1-4H3;2*1H2.
What are the key properties of CID 158646339?
CID 158646339 has a molecular weight of 306.21 g/mol, XLogP of 0.22, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158646339 is sourced from PubChem (CID 158646339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).