(1S)-1-[5-fluoro-2-(1-methylpyrazol-4-yl)sulfanylphenyl]ethanol

C12H13FN2OS — CID 63835113

IUPAC(1S)-1-[5-fluoro-2-(1-methylpyrazol-4-yl)sulfanylphenyl]ethanol
SMILESC[C@H](O)c1cc(F)ccc1Sc1cnn(C)c1
InChIInChI=1S/C12H13FN2OS/c1-8(16)11-5-9(13)3-4-12(11)17-10-6-14-15(2)7-10/h3-8,16H,1-2H3/t8-/m0/s1
InChIKeyYCLRBVQGLHQZKC-QMMMGPOBSA-N
MW252.31 g/mol
LogP2.76
Rot. Bonds3

About (1S)-1-[5-fluoro-2-(1-methylpyrazol-4-yl)sulfanylphenyl]ethanol

(1S)-1-[5-fluoro-2-(1-methylpyrazol-4-yl)sulfanylphenyl]ethanol (PubChem CID 63835113) has the molecular formula C12H13FN2OS and a molecular weight of 252.31 g/mol. Its IUPAC name is (1S)-1-[5-fluoro-2-(1-methylpyrazol-4-yl)sulfanylphenyl]ethanol.

Molecular Properties

Compound Name(1S)-1-[5-fluoro-2-(1-methylpyrazol-4-yl)sulfanylphenyl]ethanol
PubChem CID63835113
Molecular FormulaC12H13FN2OS
Molecular Weight252.31 g/mol
Exact Mass252.07
IUPAC Name(1S)-1-[5-fluoro-2-(1-methylpyrazol-4-yl)sulfanylphenyl]ethanol
SMILESC[C@H](O)c1cc(F)ccc1Sc1cnn(C)c1
InChIInChI=1S/C12H13FN2OS/c1-8(16)11-5-9(13)3-4-12(11)17-10-6-14-15(2)7-10/h3-8,16H,1-2H3/t8-/m0/s1
InChIKeyYCLRBVQGLHQZKC-QMMMGPOBSA-N
XLogP2.76
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-ethyl-1-[5-fluoro-2-(1-methylpyrazol-4-yl)sulfanylphenyl]ethanamine
CID 61385255
1-[4-bromo-2-(1-methylpyrazol-4-yl)sulfanylphenyl]ethanol
CID 82973683
(1R)-1-[2-(4-chlorophenyl)sulfanyl-5-fluorophenyl]ethanol
CID 78952064
(1S)-1-[3-fluoro-4-(1-methylpyrazol-4-yl)sulfanylphenyl]ethanamine
CID 78938882
(1S)-1-[5-fluoro-2-(4-methoxyphenyl)sulfanylphenyl]ethanol
CID 63813093
(1S)-1-(5-fluoro-2-methylsulfanylphenyl)ethanol
CID 78951625
N-[[5-fluoro-2-(1-methylpyrazol-4-yl)sulfanylphenyl]methyl]propan-1-amine
CID 63813190
3-[4-fluoro-2-[(1R)-1-hydroxyethyl]phenyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107783560
(1S)-1-(2-ethylsulfanyl-5-fluorophenyl)ethanol
CID 63813957
(1S)-1-[5-fluoro-2-(2-methylphenyl)sulfanylphenyl]ethanol
CID 78951488
(1S)-1-[5-fluoro-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]ethanol
CID 113298870
1-(5-fluoro-2-pyrimidin-4-ylsulfanylphenyl)ethanol
CID 63834992

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[5-fluoro-2-(1-methylpyrazol-4-yl)sulfanylphenyl]ethanol?
The IUPAC name of (1S)-1-[5-fluoro-2-(1-methylpyrazol-4-yl)sulfanylphenyl]ethanol (CID 63835113) is (1S)-1-[5-fluoro-2-(1-methylpyrazol-4-yl)sulfanylphenyl]ethanol.
What is the SMILES notation for (1S)-1-[5-fluoro-2-(1-methylpyrazol-4-yl)sulfanylphenyl]ethanol?
The canonical SMILES for (1S)-1-[5-fluoro-2-(1-methylpyrazol-4-yl)sulfanylphenyl]ethanol is C[C@H](O)c1cc(F)ccc1Sc1cnn(C)c1.
What is the InChIKey of (1S)-1-[5-fluoro-2-(1-methylpyrazol-4-yl)sulfanylphenyl]ethanol?
The InChIKey is YCLRBVQGLHQZKC-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H13FN2OS/c1-8(16)11-5-9(13)3-4-12(11)17-10-6-14-15(2)7-10/h3-8,16H,1-2H3/t8-/m0/s1.
What are the key properties of (1S)-1-[5-fluoro-2-(1-methylpyrazol-4-yl)sulfanylphenyl]ethanol?
(1S)-1-[5-fluoro-2-(1-methylpyrazol-4-yl)sulfanylphenyl]ethanol has a molecular weight of 252.31 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[5-fluoro-2-(1-methylpyrazol-4-yl)sulfanylphenyl]ethanol is sourced from PubChem (CID 63835113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).