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

C11H23NO3S — CID 71116007

IUPAC5-(hexylsulfanylmethyl)pyrrolidine-2,3,4-triol
SMILESCCCCCCSCC1NC(O)C(O)C1O
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
InChIKeyUCMKAWHOZFFTMF-UHFFFAOYSA-N
MW249.38 g/mol
LogP0.31
Rot. Bonds7

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

5-(hexylsulfanylmethyl)pyrrolidine-2,3,4-triol (PubChem CID 71116007) has the molecular formula C11H23NO3S and a molecular weight of 249.38 g/mol. Its IUPAC name is 5-(hexylsulfanylmethyl)pyrrolidine-2,3,4-triol.

Molecular Properties

Compound Name5-(hexylsulfanylmethyl)pyrrolidine-2,3,4-triol
PubChem CID71116007
Molecular FormulaC11H23NO3S
Molecular Weight249.38 g/mol
Exact Mass249.14
IUPAC Name5-(hexylsulfanylmethyl)pyrrolidine-2,3,4-triol
SMILESCCCCCCSCC1NC(O)C(O)C1O
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
InChIKeyUCMKAWHOZFFTMF-UHFFFAOYSA-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 5-(hexylsulfanylmethyl)pyrrolidine-2,3,4-triol?
The IUPAC name of 5-(hexylsulfanylmethyl)pyrrolidine-2,3,4-triol (CID 71116007) is 5-(hexylsulfanylmethyl)pyrrolidine-2,3,4-triol.
What is the SMILES notation for 5-(hexylsulfanylmethyl)pyrrolidine-2,3,4-triol?
The canonical SMILES for 5-(hexylsulfanylmethyl)pyrrolidine-2,3,4-triol is CCCCCCSCC1NC(O)C(O)C1O.
What is the InChIKey of 5-(hexylsulfanylmethyl)pyrrolidine-2,3,4-triol?
The InChIKey is UCMKAWHOZFFTMF-UHFFFAOYSA-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.
What are the key properties of 5-(hexylsulfanylmethyl)pyrrolidine-2,3,4-triol?
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 5-(hexylsulfanylmethyl)pyrrolidine-2,3,4-triol is sourced from PubChem (CID 71116007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).