[4-(1,1-dihydroxythian-4-yl)phenyl]boronic acid

C11H17BO4S — CID 174056041

IUPAC[4-(1,1-dihydroxythian-4-yl)phenyl]boronic acid
SMILESOB(O)c1ccc(C2CCS(O)(O)CC2)cc1
InChIInChI=1S/C11H17BO4S/c13-12(14)11-3-1-9(2-4-11)10-5-7-17(15,16)8-6-10/h1-4,10,13-16H,5-8H2
InChIKeyVSBQYLMBBXRIGW-UHFFFAOYSA-N
MW256.13 g/mol
LogP0.99
Rot. Bonds2

About [4-(1,1-dihydroxythian-4-yl)phenyl]boronic acid

[4-(1,1-dihydroxythian-4-yl)phenyl]boronic acid (PubChem CID 174056041) has the molecular formula C11H17BO4S and a molecular weight of 256.13 g/mol. Its IUPAC name is [4-(1,1-dihydroxythian-4-yl)phenyl]boronic acid.

Molecular Properties

Compound Name[4-(1,1-dihydroxythian-4-yl)phenyl]boronic acid
PubChem CID174056041
Molecular FormulaC11H17BO4S
Molecular Weight256.13 g/mol
Exact Mass256.09
IUPAC Name[4-(1,1-dihydroxythian-4-yl)phenyl]boronic acid
SMILESOB(O)c1ccc(C2CCS(O)(O)CC2)cc1
InChIInChI=1S/C11H17BO4S/c13-12(14)11-3-1-9(2-4-11)10-5-7-17(15,16)8-6-10/h1-4,10,13-16H,5-8H2
InChIKeyVSBQYLMBBXRIGW-UHFFFAOYSA-N
XLogP0.99
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.13
LogP ≤ 50.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-Phenylthiane
CID 576343
[3-(2-Phenylethylsulfanylmethyl)phenyl]boronic acid
CID 44377307
[2-(2-Phenylethylsulfanylmethyl)phenyl]boronic acid
CID 44377308
2-Methyl-4-phenyltetrahydro-2H-thiopyran
CID 605963
4-Phenylthiane S,S-dioxide
CID 576434
4-Phenylthiane
CID 601191
3-Phenylthiane,S,S-dioxide
CID 588992
3-Phenylthiane,S-oxide
CID 562575
3-Benzylthiane
CID 12759730
2-Methylidene-4-phenylthiane
CID 25185806
2-Methylidene-6-(2-phenylethyl)thiane
CID 101491818
2-(1-Phenylethyl)-1,3-dithiane 1-oxide
CID 134866609

Frequently Asked Questions

What is the IUPAC name of [4-(1,1-dihydroxythian-4-yl)phenyl]boronic acid?
The IUPAC name of [4-(1,1-dihydroxythian-4-yl)phenyl]boronic acid (CID 174056041) is [4-(1,1-dihydroxythian-4-yl)phenyl]boronic acid.
What is the SMILES notation for [4-(1,1-dihydroxythian-4-yl)phenyl]boronic acid?
The canonical SMILES for [4-(1,1-dihydroxythian-4-yl)phenyl]boronic acid is OB(O)c1ccc(C2CCS(O)(O)CC2)cc1.
What is the InChIKey of [4-(1,1-dihydroxythian-4-yl)phenyl]boronic acid?
The InChIKey is VSBQYLMBBXRIGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BO4S/c13-12(14)11-3-1-9(2-4-11)10-5-7-17(15,16)8-6-10/h1-4,10,13-16H,5-8H2.
What are the key properties of [4-(1,1-dihydroxythian-4-yl)phenyl]boronic acid?
[4-(1,1-dihydroxythian-4-yl)phenyl]boronic acid has a molecular weight of 256.13 g/mol, XLogP of 0.99, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,1-dihydroxythian-4-yl)phenyl]boronic acid is sourced from PubChem (CID 174056041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).