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

C15H21F3O2S — CID 147537603

IUPAC(3R)-4-[(S)-tert-butylsulfinyl]-2,2-difluoro-3-(2-fluorophenyl)-3-methylbutan-1-ol
SMILESCC(C)(C)[S@@](=O)C[C@](C)(c1ccccc1F)C(F)(F)CO
InChIInChI=1S/C15H21F3O2S/c1-13(2,3)21(20)10-14(4,15(17,18)9-19)11-7-5-6-8-12(11)16/h5-8,19H,9-10H2,1-4H3/t14-,21+/m1/s1
InChIKeyFOGTVXXPBJCCGT-SZNDQCEHSA-N
MW322.39 g/mol
LogP3.26
Rot. Bonds5

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

(3R)-4-[(S)-tert-butylsulfinyl]-2,2-difluoro-3-(2-fluorophenyl)-3-methylbutan-1-ol (PubChem CID 147537603) has the molecular formula C15H21F3O2S and a molecular weight of 322.39 g/mol. Its IUPAC name is (3R)-4-[(S)-tert-butylsulfinyl]-2,2-difluoro-3-(2-fluorophenyl)-3-methylbutan-1-ol.

Molecular Properties

Compound Name(3R)-4-[(S)-tert-butylsulfinyl]-2,2-difluoro-3-(2-fluorophenyl)-3-methylbutan-1-ol
PubChem CID147537603
Molecular FormulaC15H21F3O2S
Molecular Weight322.39 g/mol
Exact Mass322.12
IUPAC Name(3R)-4-[(S)-tert-butylsulfinyl]-2,2-difluoro-3-(2-fluorophenyl)-3-methylbutan-1-ol
SMILESCC(C)(C)[S@@](=O)C[C@](C)(c1ccccc1F)C(F)(F)CO
InChIInChI=1S/C15H21F3O2S/c1-13(2,3)21(20)10-14(4,15(17,18)9-19)11-7-5-6-8-12(11)16/h5-8,19H,9-10H2,1-4H3/t14-,21+/m1/s1
InChIKeyFOGTVXXPBJCCGT-SZNDQCEHSA-N
XLogP3.26
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3R)-4-[(S)-tert-butylsulfinyl]-2,2-difluoro-3-(2-fluorophenyl)-3-methylbutan-1-ol with MolForge

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Related Compounds

(3R)-3-(5-bromo-2-fluorophenyl)-4-[(S)-tert-butylsulfinyl]-2,2-difluoro-3-methylbutan-1-ol
CID 58563006
ethyl (2S,3R)-4-[(S)-tert-butylsulfinyl]-2-fluoro-3-(2-fluorophenyl)-2,3-dimethylbutanoate
CID 161434972
ethyl (2R,3R)-4-[(S)-tert-butylsulfinyl]-3-(2-fluorophenyl)-3-methyl-2-(2,2,2-trifluoroethoxy)butanoate
CID 160807883
ethyl (3R)-3-[[(R)-tert-butylsulfinyl]methyl]-2,2-difluoro-3-(2-fluorophenyl)pentanoate
CID 147482868
(4S)-4-(5-bromo-2-fluorophenyl)-5-[(S)-tert-butylsulfinyl]-3,3,4-trimethylpentan-2-one
CID 58082751
(R)-N-[(2S)-2-(2-fluorophenyl)-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide
CID 123856021
(2S)-2-amino-2-(2-fluorophenyl)propan-1-ol
CID 90016000
(3S)-3-amino-2,2,4-trifluoro-3-(2-fluorophenyl)butan-1-ol
CID 71093016
1-tert-butylsulfinyl-3-(2-fluorophenyl)propan-2-one
CID 64638868
2-(4-fluoroanilino)-2-(2-fluorophenyl)propan-1-ol
CID 61048560
(S)-N-[(2R,3S)-3-fluoro-2-(2-fluorophenyl)-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide
CID 163877972
3-amino-3-(5-bromo-2-fluorophenyl)-2,2-difluorobutan-1-ol
CID 66666062

Frequently Asked Questions

What is the IUPAC name of (3R)-4-[(S)-tert-butylsulfinyl]-2,2-difluoro-3-(2-fluorophenyl)-3-methylbutan-1-ol?
The IUPAC name of (3R)-4-[(S)-tert-butylsulfinyl]-2,2-difluoro-3-(2-fluorophenyl)-3-methylbutan-1-ol (CID 147537603) is (3R)-4-[(S)-tert-butylsulfinyl]-2,2-difluoro-3-(2-fluorophenyl)-3-methylbutan-1-ol.
What is the SMILES notation for (3R)-4-[(S)-tert-butylsulfinyl]-2,2-difluoro-3-(2-fluorophenyl)-3-methylbutan-1-ol?
The canonical SMILES for (3R)-4-[(S)-tert-butylsulfinyl]-2,2-difluoro-3-(2-fluorophenyl)-3-methylbutan-1-ol is CC(C)(C)[S@@](=O)C[C@](C)(c1ccccc1F)C(F)(F)CO.
What is the InChIKey of (3R)-4-[(S)-tert-butylsulfinyl]-2,2-difluoro-3-(2-fluorophenyl)-3-methylbutan-1-ol?
The InChIKey is FOGTVXXPBJCCGT-SZNDQCEHSA-N. The full InChI is InChI=1S/C15H21F3O2S/c1-13(2,3)21(20)10-14(4,15(17,18)9-19)11-7-5-6-8-12(11)16/h5-8,19H,9-10H2,1-4H3/t14-,21+/m1/s1.
What are the key properties of (3R)-4-[(S)-tert-butylsulfinyl]-2,2-difluoro-3-(2-fluorophenyl)-3-methylbutan-1-ol?
(3R)-4-[(S)-tert-butylsulfinyl]-2,2-difluoro-3-(2-fluorophenyl)-3-methylbutan-1-ol has a molecular weight of 322.39 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[(S)-tert-butylsulfinyl]-2,2-difluoro-3-(2-fluorophenyl)-3-methylbutan-1-ol is sourced from PubChem (CID 147537603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).