1-(2,5-difluoro-4-methoxyphenyl)-3-sulfanylpropan-1-ol

C10H12F2O2S — CID 116831045

IUPAC1-(2,5-difluoro-4-methoxyphenyl)-3-sulfanylpropan-1-ol
SMILESCOc1cc(F)c(C(O)CCS)cc1F
InChIInChI=1S/C10H12F2O2S/c1-14-10-5-7(11)6(4-8(10)12)9(13)2-3-15/h4-5,9,13,15H,2-3H2,1H3
InChIKeyAFDBTDGVLYGBOC-UHFFFAOYSA-N
MW234.27 g/mol
LogP2.33
Rot. Bonds4

About 1-(2,5-difluoro-4-methoxyphenyl)-3-sulfanylpropan-1-ol

1-(2,5-difluoro-4-methoxyphenyl)-3-sulfanylpropan-1-ol (PubChem CID 116831045) has the molecular formula C10H12F2O2S and a molecular weight of 234.27 g/mol. Its IUPAC name is 1-(2,5-difluoro-4-methoxyphenyl)-3-sulfanylpropan-1-ol.

Molecular Properties

Compound Name1-(2,5-difluoro-4-methoxyphenyl)-3-sulfanylpropan-1-ol
PubChem CID116831045
Molecular FormulaC10H12F2O2S
Molecular Weight234.27 g/mol
Exact Mass234.05
IUPAC Name1-(2,5-difluoro-4-methoxyphenyl)-3-sulfanylpropan-1-ol
SMILESCOc1cc(F)c(C(O)CCS)cc1F
InChIInChI=1S/C10H12F2O2S/c1-14-10-5-7(11)6(4-8(10)12)9(13)2-3-15/h4-5,9,13,15H,2-3H2,1H3
InChIKeyAFDBTDGVLYGBOC-UHFFFAOYSA-N
XLogP2.33
TPSA29.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.27
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-fluoro-4,5-dimethoxyphenyl)heptan-1-ol
CID 114753416
3-amino-1-(5-bromo-2-fluoro-4-methoxyphenyl)propan-1-ol
CID 84714748
1-(2,4-difluorophenyl)-3-sulfanylpropan-1-ol
CID 116830989
1-(2-fluoro-4,5-dimethylphenyl)butan-1-ol
CID 83988226
1-(2-fluoro-4-methoxy-5-methylphenyl)ethanol
CID 84659572
methyl 2-(2,5-difluoro-4-methoxyphenyl)butanoate
CID 116964440
1-(2-fluoro-4,5-dimethoxyphenyl)-2-(4-methylphenyl)ethanol
CID 62865520
3-amino-3-(5-fluoro-4-methoxy-2-methylphenyl)propan-1-ol
CID 84782788
3-amino-3-(2,5-difluoro-4-methoxyphenyl)-2-methylpropanoic acid
CID 116938095
methyl 3-(2,5-difluoro-4-methoxyphenyl)-3-hydroxy-2,2-dimethylpropanoate
CID 59335976
1-(2,4,5-trifluorophenyl)pentan-1-ol
CID 19885905
2-(2,5-difluoro-4-methoxyphenyl)propanenitrile
CID 83699160

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-difluoro-4-methoxyphenyl)-3-sulfanylpropan-1-ol?
The IUPAC name of 1-(2,5-difluoro-4-methoxyphenyl)-3-sulfanylpropan-1-ol (CID 116831045) is 1-(2,5-difluoro-4-methoxyphenyl)-3-sulfanylpropan-1-ol.
What is the SMILES notation for 1-(2,5-difluoro-4-methoxyphenyl)-3-sulfanylpropan-1-ol?
The canonical SMILES for 1-(2,5-difluoro-4-methoxyphenyl)-3-sulfanylpropan-1-ol is COc1cc(F)c(C(O)CCS)cc1F.
What is the InChIKey of 1-(2,5-difluoro-4-methoxyphenyl)-3-sulfanylpropan-1-ol?
The InChIKey is AFDBTDGVLYGBOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F2O2S/c1-14-10-5-7(11)6(4-8(10)12)9(13)2-3-15/h4-5,9,13,15H,2-3H2,1H3.
What are the key properties of 1-(2,5-difluoro-4-methoxyphenyl)-3-sulfanylpropan-1-ol?
1-(2,5-difluoro-4-methoxyphenyl)-3-sulfanylpropan-1-ol has a molecular weight of 234.27 g/mol, XLogP of 2.33, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-difluoro-4-methoxyphenyl)-3-sulfanylpropan-1-ol is sourced from PubChem (CID 116831045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).