(1R)-1-[3-fluoro-4-(7H-purin-6-ylsulfanyl)phenyl]ethanol

C13H11FN4OS — CID 63835945

IUPAC(1R)-1-[3-fluoro-4-(7H-purin-6-ylsulfanyl)phenyl]ethanol
SMILESC[C@@H](O)c1ccc(Sc2ncnc3nc[nH]c23)c(F)c1
InChIInChI=1S/C13H11FN4OS/c1-7(19)8-2-3-10(9(14)4-8)20-13-11-12(16-5-15-11)17-6-18-13/h2-7,19H,1H3,(H,15,16,17,18)/t7-/m1/s1
InChIKeyWVLAUHDAEGAUHY-SSDOTTSWSA-N
MW290.32 g/mol
LogP2.70
Rot. Bonds3

About (1R)-1-[3-fluoro-4-(7H-purin-6-ylsulfanyl)phenyl]ethanol

(1R)-1-[3-fluoro-4-(7H-purin-6-ylsulfanyl)phenyl]ethanol (PubChem CID 63835945) has the molecular formula C13H11FN4OS and a molecular weight of 290.32 g/mol. Its IUPAC name is (1R)-1-[3-fluoro-4-(7H-purin-6-ylsulfanyl)phenyl]ethanol.

Molecular Properties

Compound Name(1R)-1-[3-fluoro-4-(7H-purin-6-ylsulfanyl)phenyl]ethanol
PubChem CID63835945
Molecular FormulaC13H11FN4OS
Molecular Weight290.32 g/mol
Exact Mass290.06
IUPAC Name(1R)-1-[3-fluoro-4-(7H-purin-6-ylsulfanyl)phenyl]ethanol
SMILESC[C@@H](O)c1ccc(Sc2ncnc3nc[nH]c23)c(F)c1
InChIInChI=1S/C13H11FN4OS/c1-7(19)8-2-3-10(9(14)4-8)20-13-11-12(16-5-15-11)17-6-18-13/h2-7,19H,1H3,(H,15,16,17,18)/t7-/m1/s1
InChIKeyWVLAUHDAEGAUHY-SSDOTTSWSA-N
XLogP2.70
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(1R)-1-[4-(7H-purin-6-ylsulfanyl)phenyl]ethanol
CID 78951419
1-[3-fluoro-4-(7H-purin-6-ylsulfanyl)phenyl]ethanone
CID 62253424
(1R)-1-(3-fluoro-4-quinazolin-4-ylsulfanylphenyl)ethanol
CID 63835579
6-(2,4-dimethoxyphenyl)sulfanyl-7H-purine
CID 514794
5-fluoro-4-methoxy-2-(7H-purin-6-ylsulfanyl)aniline
CID 63600025
6-[(3,5,6-trifluoro-2-pyridinyl)sulfanyl]-7H-purine
CID 114072791
(1R)-1-[3-fluoro-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanol
CID 113431911
3-bromo-4-(7H-purin-6-ylsulfanyl)aniline
CID 62253599
4-methyl-3-(7H-purin-6-ylsulfanyl)aniline
CID 62588886
1-[5-bromo-2-(7H-purin-6-ylsulfanyl)phenyl]-N-methylethanamine
CID 82956521
(1S)-1-[4-(2,4-difluorophenyl)sulfanyl-3-fluorophenyl]ethanol
CID 63812972
(2R)-2-(7H-purin-6-ylsulfanyl)propanoic acid
CID 7644851

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[3-fluoro-4-(7H-purin-6-ylsulfanyl)phenyl]ethanol?
The IUPAC name of (1R)-1-[3-fluoro-4-(7H-purin-6-ylsulfanyl)phenyl]ethanol (CID 63835945) is (1R)-1-[3-fluoro-4-(7H-purin-6-ylsulfanyl)phenyl]ethanol.
What is the SMILES notation for (1R)-1-[3-fluoro-4-(7H-purin-6-ylsulfanyl)phenyl]ethanol?
The canonical SMILES for (1R)-1-[3-fluoro-4-(7H-purin-6-ylsulfanyl)phenyl]ethanol is C[C@@H](O)c1ccc(Sc2ncnc3nc[nH]c23)c(F)c1.
What is the InChIKey of (1R)-1-[3-fluoro-4-(7H-purin-6-ylsulfanyl)phenyl]ethanol?
The InChIKey is WVLAUHDAEGAUHY-SSDOTTSWSA-N. The full InChI is InChI=1S/C13H11FN4OS/c1-7(19)8-2-3-10(9(14)4-8)20-13-11-12(16-5-15-11)17-6-18-13/h2-7,19H,1H3,(H,15,16,17,18)/t7-/m1/s1.
What are the key properties of (1R)-1-[3-fluoro-4-(7H-purin-6-ylsulfanyl)phenyl]ethanol?
(1R)-1-[3-fluoro-4-(7H-purin-6-ylsulfanyl)phenyl]ethanol has a molecular weight of 290.32 g/mol, XLogP of 2.70, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[3-fluoro-4-(7H-purin-6-ylsulfanyl)phenyl]ethanol is sourced from PubChem (CID 63835945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).