2-(4-fluorophenyl)sulfanyl-1-(2-methylpyrazol-3-yl)ethanol

C12H13FN2OS — CID 66070352

IUPAC2-(4-fluorophenyl)sulfanyl-1-(2-methylpyrazol-3-yl)ethanol
SMILESCn1nccc1C(O)CSc1ccc(F)cc1
InChIInChI=1S/C12H13FN2OS/c1-15-11(6-7-14-15)12(16)8-17-10-4-2-9(13)3-5-10/h2-7,12,16H,8H2,1H3
InChIKeyCSCUAETVRYKVNM-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.38
Rot. Bonds4

About 2-(4-fluorophenyl)sulfanyl-1-(2-methylpyrazol-3-yl)ethanol

2-(4-fluorophenyl)sulfanyl-1-(2-methylpyrazol-3-yl)ethanol (PubChem CID 66070352) has the molecular formula C12H13FN2OS and a molecular weight of 252.31 g/mol. Its IUPAC name is 2-(4-fluorophenyl)sulfanyl-1-(2-methylpyrazol-3-yl)ethanol.

Molecular Properties

Compound Name2-(4-fluorophenyl)sulfanyl-1-(2-methylpyrazol-3-yl)ethanol
PubChem CID66070352
Molecular FormulaC12H13FN2OS
Molecular Weight252.31 g/mol
Exact Mass252.07
IUPAC Name2-(4-fluorophenyl)sulfanyl-1-(2-methylpyrazol-3-yl)ethanol
SMILESCn1nccc1C(O)CSc1ccc(F)cc1
InChIInChI=1S/C12H13FN2OS/c1-15-11(6-7-14-15)12(16)8-17-10-4-2-9(13)3-5-10/h2-7,12,16H,8H2,1H3
InChIKeyCSCUAETVRYKVNM-UHFFFAOYSA-N
XLogP2.38
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)sulfanyl-1-(2-methylpyrazol-3-yl)ethanol?
The IUPAC name of 2-(4-fluorophenyl)sulfanyl-1-(2-methylpyrazol-3-yl)ethanol (CID 66070352) is 2-(4-fluorophenyl)sulfanyl-1-(2-methylpyrazol-3-yl)ethanol.
What is the SMILES notation for 2-(4-fluorophenyl)sulfanyl-1-(2-methylpyrazol-3-yl)ethanol?
The canonical SMILES for 2-(4-fluorophenyl)sulfanyl-1-(2-methylpyrazol-3-yl)ethanol is Cn1nccc1C(O)CSc1ccc(F)cc1.
What is the InChIKey of 2-(4-fluorophenyl)sulfanyl-1-(2-methylpyrazol-3-yl)ethanol?
The InChIKey is CSCUAETVRYKVNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2OS/c1-15-11(6-7-14-15)12(16)8-17-10-4-2-9(13)3-5-10/h2-7,12,16H,8H2,1H3.
What are the key properties of 2-(4-fluorophenyl)sulfanyl-1-(2-methylpyrazol-3-yl)ethanol?
2-(4-fluorophenyl)sulfanyl-1-(2-methylpyrazol-3-yl)ethanol has a molecular weight of 252.31 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)sulfanyl-1-(2-methylpyrazol-3-yl)ethanol is sourced from PubChem (CID 66070352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).