(2R,3R)-4-[(S)-tert-butylsulfinyl]-2-fluoro-3-(2-fluorophenyl)-3-methylbutan-1-ol

C15H22F2O2S — CID 58562952

IUPAC(2R,3R)-4-[(S)-tert-butylsulfinyl]-2-fluoro-3-(2-fluorophenyl)-3-methylbutan-1-ol
SMILESCC(C)(C)[S@@](=O)C[C@](C)(c1ccccc1F)[C@@H](F)CO
InChIInChI=1S/C15H22F2O2S/c1-14(2,3)20(19)10-15(4,13(17)9-18)11-7-5-6-8-12(11)16/h5-8,13,18H,9-10H2,1-4H3/t13-,15+,20-/m0/s1
InChIKeyHSOPGPUKLYIBBR-AGKSTNPPSA-N
MW304.40 g/mol
LogP2.96
Rot. Bonds5

About (2R,3R)-4-[(S)-tert-butylsulfinyl]-2-fluoro-3-(2-fluorophenyl)-3-methylbutan-1-ol

(2R,3R)-4-[(S)-tert-butylsulfinyl]-2-fluoro-3-(2-fluorophenyl)-3-methylbutan-1-ol (PubChem CID 58562952) has the molecular formula C15H22F2O2S and a molecular weight of 304.40 g/mol. Its IUPAC name is (2R,3R)-4-[(S)-tert-butylsulfinyl]-2-fluoro-3-(2-fluorophenyl)-3-methylbutan-1-ol.

Molecular Properties

Compound Name(2R,3R)-4-[(S)-tert-butylsulfinyl]-2-fluoro-3-(2-fluorophenyl)-3-methylbutan-1-ol
PubChem CID58562952
Molecular FormulaC15H22F2O2S
Molecular Weight304.40 g/mol
Exact Mass304.13
IUPAC Name(2R,3R)-4-[(S)-tert-butylsulfinyl]-2-fluoro-3-(2-fluorophenyl)-3-methylbutan-1-ol
SMILESCC(C)(C)[S@@](=O)C[C@](C)(c1ccccc1F)[C@@H](F)CO
InChIInChI=1S/C15H22F2O2S/c1-14(2,3)20(19)10-15(4,13(17)9-18)11-7-5-6-8-12(11)16/h5-8,13,18H,9-10H2,1-4H3/t13-,15+,20-/m0/s1
InChIKeyHSOPGPUKLYIBBR-AGKSTNPPSA-N
XLogP2.96
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.40
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-4-[(S)-tert-butylsulfinyl]-2-fluoro-3-(2-fluorophenyl)-3-methylbutan-1-ol?
The IUPAC name of (2R,3R)-4-[(S)-tert-butylsulfinyl]-2-fluoro-3-(2-fluorophenyl)-3-methylbutan-1-ol (CID 58562952) is (2R,3R)-4-[(S)-tert-butylsulfinyl]-2-fluoro-3-(2-fluorophenyl)-3-methylbutan-1-ol.
What is the SMILES notation for (2R,3R)-4-[(S)-tert-butylsulfinyl]-2-fluoro-3-(2-fluorophenyl)-3-methylbutan-1-ol?
The canonical SMILES for (2R,3R)-4-[(S)-tert-butylsulfinyl]-2-fluoro-3-(2-fluorophenyl)-3-methylbutan-1-ol is CC(C)(C)[S@@](=O)C[C@](C)(c1ccccc1F)[C@@H](F)CO.
What is the InChIKey of (2R,3R)-4-[(S)-tert-butylsulfinyl]-2-fluoro-3-(2-fluorophenyl)-3-methylbutan-1-ol?
The InChIKey is HSOPGPUKLYIBBR-AGKSTNPPSA-N. The full InChI is InChI=1S/C15H22F2O2S/c1-14(2,3)20(19)10-15(4,13(17)9-18)11-7-5-6-8-12(11)16/h5-8,13,18H,9-10H2,1-4H3/t13-,15+,20-/m0/s1.
What are the key properties of (2R,3R)-4-[(S)-tert-butylsulfinyl]-2-fluoro-3-(2-fluorophenyl)-3-methylbutan-1-ol?
(2R,3R)-4-[(S)-tert-butylsulfinyl]-2-fluoro-3-(2-fluorophenyl)-3-methylbutan-1-ol has a molecular weight of 304.40 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-4-[(S)-tert-butylsulfinyl]-2-fluoro-3-(2-fluorophenyl)-3-methylbutan-1-ol is sourced from PubChem (CID 58562952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).