(3-fluoro-2-methylsulfanyl-4-propoxyphenyl)boronic acid

C10H14BFO3S — CID 164896166

IUPAC(3-fluoro-2-methylsulfanyl-4-propoxyphenyl)boronic acid
SMILESCCCOc1ccc(B(O)O)c(SC)c1F
InChIInChI=1S/C10H14BFO3S/c1-3-6-15-8-5-4-7(11(13)14)10(16-2)9(8)12/h4-5,13-14H,3,6H2,1-2H3
InChIKeyUCLAPVDKUYNQNA-UHFFFAOYSA-N
MW244.10 g/mol
LogP1.02
Rot. Bonds5

About (3-fluoro-2-methylsulfanyl-4-propoxyphenyl)boronic acid

(3-fluoro-2-methylsulfanyl-4-propoxyphenyl)boronic acid (PubChem CID 164896166) has the molecular formula C10H14BFO3S and a molecular weight of 244.10 g/mol. Its IUPAC name is (3-fluoro-2-methylsulfanyl-4-propoxyphenyl)boronic acid.

Molecular Properties

Compound Name(3-fluoro-2-methylsulfanyl-4-propoxyphenyl)boronic acid
PubChem CID164896166
Molecular FormulaC10H14BFO3S
Molecular Weight244.10 g/mol
Exact Mass244.07
IUPAC Name(3-fluoro-2-methylsulfanyl-4-propoxyphenyl)boronic acid
SMILESCCCOc1ccc(B(O)O)c(SC)c1F
InChIInChI=1S/C10H14BFO3S/c1-3-6-15-8-5-4-7(11(13)14)10(16-2)9(8)12/h4-5,13-14H,3,6H2,1-2H3
InChIKeyUCLAPVDKUYNQNA-UHFFFAOYSA-N
XLogP1.02
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.10
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3-fluoro-2-formyl-4-propoxyphenyl)boronic acid
CID 164896175
1-bromo-2-fluoro-3-methylsulfanyl-4-propoxybenzene
CID 164893480
(2-propoxyphenyl)boronic acid
CID 4219796
(2,6-difluoro-3-propoxyphenyl)methanol
CID 163198202
1-methylsulfanyl-2-propoxynaphthalene
CID 91657285
1-bromo-3-fluoro-2-methyl-4-propoxybenzene
CID 146811600
[2,3-difluoro-4-(2-methylhexoxy)phenyl]boronic acid
CID 21477966
2,3-difluoro-1,4-dihexoxybenzene
CID 125465685
3,4,5-trifluoro-6-propoxynaphthalen-2-ol
CID 46221563
1-(2,3-difluoro-4-hexoxyphenyl)-2,3-difluoro-4-propoxybenzene
CID 125478760
[4-(methoxymethoxy)-2-propoxyphenyl]boronic acid
CID 141056028
2,3-difluoro-1-propoxy-4-[(4-propylphenyl)methoxy]benzene
CID 145339803

Frequently Asked Questions

What is the IUPAC name of (3-fluoro-2-methylsulfanyl-4-propoxyphenyl)boronic acid?
The IUPAC name of (3-fluoro-2-methylsulfanyl-4-propoxyphenyl)boronic acid (CID 164896166) is (3-fluoro-2-methylsulfanyl-4-propoxyphenyl)boronic acid.
What is the SMILES notation for (3-fluoro-2-methylsulfanyl-4-propoxyphenyl)boronic acid?
The canonical SMILES for (3-fluoro-2-methylsulfanyl-4-propoxyphenyl)boronic acid is CCCOc1ccc(B(O)O)c(SC)c1F.
What is the InChIKey of (3-fluoro-2-methylsulfanyl-4-propoxyphenyl)boronic acid?
The InChIKey is UCLAPVDKUYNQNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BFO3S/c1-3-6-15-8-5-4-7(11(13)14)10(16-2)9(8)12/h4-5,13-14H,3,6H2,1-2H3.
What are the key properties of (3-fluoro-2-methylsulfanyl-4-propoxyphenyl)boronic acid?
(3-fluoro-2-methylsulfanyl-4-propoxyphenyl)boronic acid has a molecular weight of 244.10 g/mol, XLogP of 1.02, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-2-methylsulfanyl-4-propoxyphenyl)boronic acid is sourced from PubChem (CID 164896166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).