(3R,4S,5S)-5-(3,5-difluorophenyl)sulfanylpiperidine-3,4-diol

C11H13F2NO2S — CID 134386686

IUPAC(3R,4S,5S)-5-(3,5-difluorophenyl)sulfanylpiperidine-3,4-diol
SMILESO[C@H]1[C@H](O)CNC[C@@H]1Sc1cc(F)cc(F)c1
InChIInChI=1S/C11H13F2NO2S/c12-6-1-7(13)3-8(2-6)17-10-5-14-4-9(15)11(10)16/h1-3,9-11,14-16H,4-5H2/t9-,10+,11+/m1/s1
InChIKeyHPVMIIXNTDNZNP-VWYCJHECSA-N
MW261.29 g/mol
LogP0.75
Rot. Bonds2

About (3R,4S,5S)-5-(3,5-difluorophenyl)sulfanylpiperidine-3,4-diol

(3R,4S,5S)-5-(3,5-difluorophenyl)sulfanylpiperidine-3,4-diol (PubChem CID 134386686) has the molecular formula C11H13F2NO2S and a molecular weight of 261.29 g/mol. Its IUPAC name is (3R,4S,5S)-5-(3,5-difluorophenyl)sulfanylpiperidine-3,4-diol.

Molecular Properties

Compound Name(3R,4S,5S)-5-(3,5-difluorophenyl)sulfanylpiperidine-3,4-diol
PubChem CID134386686
Molecular FormulaC11H13F2NO2S
Molecular Weight261.29 g/mol
Exact Mass261.06
IUPAC Name(3R,4S,5S)-5-(3,5-difluorophenyl)sulfanylpiperidine-3,4-diol
SMILESO[C@H]1[C@H](O)CNC[C@@H]1Sc1cc(F)cc(F)c1
InChIInChI=1S/C11H13F2NO2S/c12-6-1-7(13)3-8(2-6)17-10-5-14-4-9(15)11(10)16/h1-3,9-11,14-16H,4-5H2/t9-,10+,11+/m1/s1
InChIKeyHPVMIIXNTDNZNP-VWYCJHECSA-N
XLogP0.75
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.29
LogP ≤ 50.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S)-5-(3,5-difluorophenyl)sulfanylpiperidine-3,4-diol?
The IUPAC name of (3R,4S,5S)-5-(3,5-difluorophenyl)sulfanylpiperidine-3,4-diol (CID 134386686) is (3R,4S,5S)-5-(3,5-difluorophenyl)sulfanylpiperidine-3,4-diol.
What is the SMILES notation for (3R,4S,5S)-5-(3,5-difluorophenyl)sulfanylpiperidine-3,4-diol?
The canonical SMILES for (3R,4S,5S)-5-(3,5-difluorophenyl)sulfanylpiperidine-3,4-diol is O[C@H]1[C@H](O)CNC[C@@H]1Sc1cc(F)cc(F)c1.
What is the InChIKey of (3R,4S,5S)-5-(3,5-difluorophenyl)sulfanylpiperidine-3,4-diol?
The InChIKey is HPVMIIXNTDNZNP-VWYCJHECSA-N. The full InChI is InChI=1S/C11H13F2NO2S/c12-6-1-7(13)3-8(2-6)17-10-5-14-4-9(15)11(10)16/h1-3,9-11,14-16H,4-5H2/t9-,10+,11+/m1/s1.
What are the key properties of (3R,4S,5S)-5-(3,5-difluorophenyl)sulfanylpiperidine-3,4-diol?
(3R,4S,5S)-5-(3,5-difluorophenyl)sulfanylpiperidine-3,4-diol has a molecular weight of 261.29 g/mol, XLogP of 0.75, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S)-5-(3,5-difluorophenyl)sulfanylpiperidine-3,4-diol is sourced from PubChem (CID 134386686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).