(3R,4R,5S)-5-(hexylsulfanylmethyl)pyrrolidine-2,3,4-triol

C11H23NO3S — CID 56669500

IUPAC(3R,4R,5S)-5-(hexylsulfanylmethyl)pyrrolidine-2,3,4-triol
SMILESCCCCCCSC[C@H]1NC(O)[C@H](O)[C@@H]1O
InChIInChI=1S/C11H23NO3S/c1-2-3-4-5-6-16-7-8-9(13)10(14)11(15)12-8/h8-15H,2-7H2,1H3/t8-,9-,10-,11?/m1/s1
InChIKeyUCMKAWHOZFFTMF-QHPFDFDXSA-N
MW249.38 g/mol
LogP0.31
Rot. Bonds7

About (3R,4R,5S)-5-(hexylsulfanylmethyl)pyrrolidine-2,3,4-triol

(3R,4R,5S)-5-(hexylsulfanylmethyl)pyrrolidine-2,3,4-triol (PubChem CID 56669500) has the molecular formula C11H23NO3S and a molecular weight of 249.38 g/mol. Its IUPAC name is (3R,4R,5S)-5-(hexylsulfanylmethyl)pyrrolidine-2,3,4-triol.

Molecular Properties

Compound Name(3R,4R,5S)-5-(hexylsulfanylmethyl)pyrrolidine-2,3,4-triol
PubChem CID56669500
Molecular FormulaC11H23NO3S
Molecular Weight249.38 g/mol
Exact Mass249.14
IUPAC Name(3R,4R,5S)-5-(hexylsulfanylmethyl)pyrrolidine-2,3,4-triol
SMILESCCCCCCSC[C@H]1NC(O)[C@H](O)[C@@H]1O
InChIInChI=1S/C11H23NO3S/c1-2-3-4-5-6-16-7-8-9(13)10(14)11(15)12-8/h8-15H,2-7H2,1H3/t8-,9-,10-,11?/m1/s1
InChIKeyUCMKAWHOZFFTMF-QHPFDFDXSA-N
XLogP0.31
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 50.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S)-5-(hexylsulfanylmethyl)pyrrolidine-2,3,4-triol?
The IUPAC name of (3R,4R,5S)-5-(hexylsulfanylmethyl)pyrrolidine-2,3,4-triol (CID 56669500) is (3R,4R,5S)-5-(hexylsulfanylmethyl)pyrrolidine-2,3,4-triol.
What is the SMILES notation for (3R,4R,5S)-5-(hexylsulfanylmethyl)pyrrolidine-2,3,4-triol?
The canonical SMILES for (3R,4R,5S)-5-(hexylsulfanylmethyl)pyrrolidine-2,3,4-triol is CCCCCCSC[C@H]1NC(O)[C@H](O)[C@@H]1O.
What is the InChIKey of (3R,4R,5S)-5-(hexylsulfanylmethyl)pyrrolidine-2,3,4-triol?
The InChIKey is UCMKAWHOZFFTMF-QHPFDFDXSA-N. The full InChI is InChI=1S/C11H23NO3S/c1-2-3-4-5-6-16-7-8-9(13)10(14)11(15)12-8/h8-15H,2-7H2,1H3/t8-,9-,10-,11?/m1/s1.
What are the key properties of (3R,4R,5S)-5-(hexylsulfanylmethyl)pyrrolidine-2,3,4-triol?
(3R,4R,5S)-5-(hexylsulfanylmethyl)pyrrolidine-2,3,4-triol has a molecular weight of 249.38 g/mol, XLogP of 0.31, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5S)-5-(hexylsulfanylmethyl)pyrrolidine-2,3,4-triol is sourced from PubChem (CID 56669500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).