1-(2-bromo-5-fluorophenyl)-4-sulfanylbutane-1,2-diol

C10H12BrFO2S — CID 171875172

IUPAC1-(2-bromo-5-fluorophenyl)-4-sulfanylbutane-1,2-diol
SMILESOC(CCS)C(O)c1cc(F)ccc1Br
InChIInChI=1S/C10H12BrFO2S/c11-8-2-1-6(12)5-7(8)10(14)9(13)3-4-15/h1-2,5,9-10,13-15H,3-4H2
InChIKeyIGPDEPTWYPUWLO-UHFFFAOYSA-N
MW295.17 g/mol
LogP2.30
Rot. Bonds4

About 1-(2-bromo-5-fluorophenyl)-4-sulfanylbutane-1,2-diol

1-(2-bromo-5-fluorophenyl)-4-sulfanylbutane-1,2-diol (PubChem CID 171875172) has the molecular formula C10H12BrFO2S and a molecular weight of 295.17 g/mol. Its IUPAC name is 1-(2-bromo-5-fluorophenyl)-4-sulfanylbutane-1,2-diol.

Molecular Properties

Compound Name1-(2-bromo-5-fluorophenyl)-4-sulfanylbutane-1,2-diol
PubChem CID171875172
Molecular FormulaC10H12BrFO2S
Molecular Weight295.17 g/mol
Exact Mass293.97
IUPAC Name1-(2-bromo-5-fluorophenyl)-4-sulfanylbutane-1,2-diol
SMILESOC(CCS)C(O)c1cc(F)ccc1Br
InChIInChI=1S/C10H12BrFO2S/c11-8-2-1-6(12)5-7(8)10(14)9(13)3-4-15/h1-2,5,9-10,13-15H,3-4H2
InChIKeyIGPDEPTWYPUWLO-UHFFFAOYSA-N
XLogP2.30
TPSA40.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.17
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2,4-difluorophenyl)-4-sulfanylbutane-1,2-diol
CID 171873664
1-(2-amino-4-fluorophenyl)-4-sulfanylbutane-1,2-diol
CID 171873797
4-(2-bromo-5-fluorophenyl)-3,4-dihydroxybutanoic acid
CID 171878755
1-[2-(1,2-dihydroxy-4-sulfanylbutyl)-5-fluorophenyl]ethanone
CID 171874421
4-bromo-1-(2-bromo-4-fluorophenyl)butane-1,2-diol
CID 171893090
1-(2-bromo-4-fluorophenyl)-4-chlorobutane-1,2-diol
CID 171894881
2-amino-1-(2-bromo-5-fluorophenyl)ethanol
CID 83714678
3-(2-bromo-5-fluorophenyl)-2,3-dihydroxypropanoic acid
CID 170825035
2-(aminomethyl)-1-(2-bromo-5-fluorophenyl)-3-methylbutan-1-ol
CID 65185842
1-(2-bromo-5-fluorophenyl)pent-3-yn-1-ol
CID 115779984
(1S)-1-(2-bromo-5-fluorophenyl)propan-1-ol
CID 103920536
1-(2,5-difluorophenyl)butane-1,2,4-triol
CID 171871871

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-5-fluorophenyl)-4-sulfanylbutane-1,2-diol?
The IUPAC name of 1-(2-bromo-5-fluorophenyl)-4-sulfanylbutane-1,2-diol (CID 171875172) is 1-(2-bromo-5-fluorophenyl)-4-sulfanylbutane-1,2-diol.
What is the SMILES notation for 1-(2-bromo-5-fluorophenyl)-4-sulfanylbutane-1,2-diol?
The canonical SMILES for 1-(2-bromo-5-fluorophenyl)-4-sulfanylbutane-1,2-diol is OC(CCS)C(O)c1cc(F)ccc1Br.
What is the InChIKey of 1-(2-bromo-5-fluorophenyl)-4-sulfanylbutane-1,2-diol?
The InChIKey is IGPDEPTWYPUWLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrFO2S/c11-8-2-1-6(12)5-7(8)10(14)9(13)3-4-15/h1-2,5,9-10,13-15H,3-4H2.
What are the key properties of 1-(2-bromo-5-fluorophenyl)-4-sulfanylbutane-1,2-diol?
1-(2-bromo-5-fluorophenyl)-4-sulfanylbutane-1,2-diol has a molecular weight of 295.17 g/mol, XLogP of 2.30, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-5-fluorophenyl)-4-sulfanylbutane-1,2-diol is sourced from PubChem (CID 171875172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).