3-[bis(ethylsulfanyl)methyl]-5-fluoro-4-hydroxybenzoic acid

C12H15FO3S2 — CID 155701154

IUPAC3-[bis(ethylsulfanyl)methyl]-5-fluoro-4-hydroxybenzoic acid
SMILESCCSC(SCC)c1cc(C(=O)O)cc(F)c1O
InChIInChI=1S/C12H15FO3S2/c1-3-17-12(18-4-2)8-5-7(11(15)16)6-9(13)10(8)14/h5-6,12,14H,3-4H2,1-2H3,(H,15,16)
InChIKeyZACUIMPRORJECK-UHFFFAOYSA-N
MW290.38 g/mol
LogP3.73
Rot. Bonds6

About 3-[bis(ethylsulfanyl)methyl]-5-fluoro-4-hydroxybenzoic acid

3-[bis(ethylsulfanyl)methyl]-5-fluoro-4-hydroxybenzoic acid (PubChem CID 155701154) has the molecular formula C12H15FO3S2 and a molecular weight of 290.38 g/mol. Its IUPAC name is 3-[bis(ethylsulfanyl)methyl]-5-fluoro-4-hydroxybenzoic acid.

Molecular Properties

Compound Name3-[bis(ethylsulfanyl)methyl]-5-fluoro-4-hydroxybenzoic acid
PubChem CID155701154
Molecular FormulaC12H15FO3S2
Molecular Weight290.38 g/mol
Exact Mass290.04
IUPAC Name3-[bis(ethylsulfanyl)methyl]-5-fluoro-4-hydroxybenzoic acid
SMILESCCSC(SCC)c1cc(C(=O)O)cc(F)c1O
InChIInChI=1S/C12H15FO3S2/c1-3-17-12(18-4-2)8-5-7(11(15)16)6-9(13)10(8)14/h5-6,12,14H,3-4H2,1-2H3,(H,15,16)
InChIKeyZACUIMPRORJECK-UHFFFAOYSA-N
XLogP3.73
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.38
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(1R)-1-aminoethyl]-5-fluoro-4-hydroxybenzoic acid
CID 55274678
3-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-5-fluoro-4-hydroxybenzoic acid
CID 171259482
3-[(1R)-1-amino-2-fluoroethyl]-5-fluoro-4-hydroxybenzoic acid;hydrochloride
CID 171256114
3-[(1R)-1,2-diaminoethyl]-5-fluoro-4-hydroxybenzoic acid
CID 66516774
3-[(1R)-1,2-diaminoethyl]-5-fluoro-4-hydroxybenzoic acid;hydrochloride
CID 171256127
3-[(R)-amino(cyclobutyl)methyl]-5-fluoro-4-hydroxybenzoic acid;hydrochloride
CID 171259466
4-(dimethylamino)-3,5-difluorobenzoic acid
CID 63078254
3-chloro-5-fluoro-4-hydroxybenzoic acid
CID 67496538
3-[(R)-amino(thiophen-2-yl)methyl]-5-fluoro-4-hydroxybenzoic acid
CID 171256128
3-fluoro-4-pentan-3-ylbenzoic acid
CID 83834789
3,4-difluoro-5-[methyl(1-methylsulfanylpropan-2-yl)sulfamoyl]benzoic acid
CID 104656561
4-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]amino]-3,5-difluorobenzoic acid
CID 103110886

Frequently Asked Questions

What is the IUPAC name of 3-[bis(ethylsulfanyl)methyl]-5-fluoro-4-hydroxybenzoic acid?
The IUPAC name of 3-[bis(ethylsulfanyl)methyl]-5-fluoro-4-hydroxybenzoic acid (CID 155701154) is 3-[bis(ethylsulfanyl)methyl]-5-fluoro-4-hydroxybenzoic acid.
What is the SMILES notation for 3-[bis(ethylsulfanyl)methyl]-5-fluoro-4-hydroxybenzoic acid?
The canonical SMILES for 3-[bis(ethylsulfanyl)methyl]-5-fluoro-4-hydroxybenzoic acid is CCSC(SCC)c1cc(C(=O)O)cc(F)c1O.
What is the InChIKey of 3-[bis(ethylsulfanyl)methyl]-5-fluoro-4-hydroxybenzoic acid?
The InChIKey is ZACUIMPRORJECK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FO3S2/c1-3-17-12(18-4-2)8-5-7(11(15)16)6-9(13)10(8)14/h5-6,12,14H,3-4H2,1-2H3,(H,15,16).
What are the key properties of 3-[bis(ethylsulfanyl)methyl]-5-fluoro-4-hydroxybenzoic acid?
3-[bis(ethylsulfanyl)methyl]-5-fluoro-4-hydroxybenzoic acid has a molecular weight of 290.38 g/mol, XLogP of 3.73, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis(ethylsulfanyl)methyl]-5-fluoro-4-hydroxybenzoic acid is sourced from PubChem (CID 155701154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).