(4-methoxy-2-sulfanylphenyl)boronic acid

C7H9BO3S — CID 151943605

IUPAC(4-methoxy-2-sulfanylphenyl)boronic acid
SMILESCOc1ccc(B(O)O)c(S)c1
InChIInChI=1S/C7H9BO3S/c1-11-5-2-3-6(8(9)10)7(12)4-5/h2-4,9-10,12H,1H3
InChIKeyTVEVKEGCQAXCIV-UHFFFAOYSA-N
MW184.03 g/mol
LogP-0.34
Rot. Bonds2

About (4-methoxy-2-sulfanylphenyl)boronic acid

(4-methoxy-2-sulfanylphenyl)boronic acid (PubChem CID 151943605) has the molecular formula C7H9BO3S and a molecular weight of 184.03 g/mol. Its IUPAC name is (4-methoxy-2-sulfanylphenyl)boronic acid.

Molecular Properties

Compound Name(4-methoxy-2-sulfanylphenyl)boronic acid
PubChem CID151943605
Molecular FormulaC7H9BO3S
Molecular Weight184.03 g/mol
Exact Mass184.04
IUPAC Name(4-methoxy-2-sulfanylphenyl)boronic acid
SMILESCOc1ccc(B(O)O)c(S)c1
InChIInChI=1S/C7H9BO3S/c1-11-5-2-3-6(8(9)10)7(12)4-5/h2-4,9-10,12H,1H3
InChIKeyTVEVKEGCQAXCIV-UHFFFAOYSA-N
XLogP-0.34
TPSA49.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.03
LogP ≤ 5-0.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2,5-Dimethoxyphenylboronic acid boronic acid
CID 67486333
[2-fluoro-4-(4-methoxyphenyl)phenyl]boronic acid
CID 71224966
[2-(azepan-1-ylmethyl)-4-methoxyphenyl]boronic acid
CID 65323323
[4-methoxy-2-[(3-methoxyphenoxy)methyl]phenyl]boronic acid
CID 65327836
[5-methoxy-2-(methoxymethoxy)phenyl]boronic acid
CID 112694276
[2-methoxy-4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]boronic acid
CID 155291708
[2-[[ethyl(propyl)amino]methyl]-4-methoxyphenyl]boronic acid
CID 65322949
(3-methoxyphenyl)boronic acid
CID 2734370
(5-methoxy-1-methylindol-3-yl)boronic acid
CID 58933386
[2-[(3,5-dichlorophenoxy)methyl]-4-methoxyphenyl]boronic acid
CID 65328079
[2-(butylsulfanylmethyl)-4-methoxyphenyl]boronic acid
CID 65327701
2-methanimidoyl-5-methoxybenzenethiol
CID 142393171

Frequently Asked Questions

What is the IUPAC name of (4-methoxy-2-sulfanylphenyl)boronic acid?
The IUPAC name of (4-methoxy-2-sulfanylphenyl)boronic acid (CID 151943605) is (4-methoxy-2-sulfanylphenyl)boronic acid.
What is the SMILES notation for (4-methoxy-2-sulfanylphenyl)boronic acid?
The canonical SMILES for (4-methoxy-2-sulfanylphenyl)boronic acid is COc1ccc(B(O)O)c(S)c1.
What is the InChIKey of (4-methoxy-2-sulfanylphenyl)boronic acid?
The InChIKey is TVEVKEGCQAXCIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BO3S/c1-11-5-2-3-6(8(9)10)7(12)4-5/h2-4,9-10,12H,1H3.
What are the key properties of (4-methoxy-2-sulfanylphenyl)boronic acid?
(4-methoxy-2-sulfanylphenyl)boronic acid has a molecular weight of 184.03 g/mol, XLogP of -0.34, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxy-2-sulfanylphenyl)boronic acid is sourced from PubChem (CID 151943605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).