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

C14H29NO3S — CID 56662633

IUPAC(3R,4R,5S)-5-(nonylsulfanylmethyl)pyrrolidine-2,3,4-triol
SMILESCCCCCCCCCSC[C@H]1NC(O)[C@H](O)[C@@H]1O
InChIInChI=1S/C14H29NO3S/c1-2-3-4-5-6-7-8-9-19-10-11-12(16)13(17)14(18)15-11/h11-18H,2-10H2,1H3/t11-,12-,13-,14?/m1/s1
InChIKeySTEUXKIHKZOSLK-ZHZAVPAVSA-N
MW291.46 g/mol
LogP1.48
Rot. Bonds10

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

(3R,4R,5S)-5-(nonylsulfanylmethyl)pyrrolidine-2,3,4-triol (PubChem CID 56662633) has the molecular formula C14H29NO3S and a molecular weight of 291.46 g/mol. Its IUPAC name is (3R,4R,5S)-5-(nonylsulfanylmethyl)pyrrolidine-2,3,4-triol.

Molecular Properties

Compound Name(3R,4R,5S)-5-(nonylsulfanylmethyl)pyrrolidine-2,3,4-triol
PubChem CID56662633
Molecular FormulaC14H29NO3S
Molecular Weight291.46 g/mol
Exact Mass291.19
IUPAC Name(3R,4R,5S)-5-(nonylsulfanylmethyl)pyrrolidine-2,3,4-triol
SMILESCCCCCCCCCSC[C@H]1NC(O)[C@H](O)[C@@H]1O
InChIInChI=1S/C14H29NO3S/c1-2-3-4-5-6-7-8-9-19-10-11-12(16)13(17)14(18)15-11/h11-18H,2-10H2,1H3/t11-,12-,13-,14?/m1/s1
InChIKeySTEUXKIHKZOSLK-ZHZAVPAVSA-N
XLogP1.48
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.46
LogP ≤ 51.48
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-(nonylsulfanylmethyl)pyrrolidine-2,3,4-triol?
The IUPAC name of (3R,4R,5S)-5-(nonylsulfanylmethyl)pyrrolidine-2,3,4-triol (CID 56662633) is (3R,4R,5S)-5-(nonylsulfanylmethyl)pyrrolidine-2,3,4-triol.
What is the SMILES notation for (3R,4R,5S)-5-(nonylsulfanylmethyl)pyrrolidine-2,3,4-triol?
The canonical SMILES for (3R,4R,5S)-5-(nonylsulfanylmethyl)pyrrolidine-2,3,4-triol is CCCCCCCCCSC[C@H]1NC(O)[C@H](O)[C@@H]1O.
What is the InChIKey of (3R,4R,5S)-5-(nonylsulfanylmethyl)pyrrolidine-2,3,4-triol?
The InChIKey is STEUXKIHKZOSLK-ZHZAVPAVSA-N. The full InChI is InChI=1S/C14H29NO3S/c1-2-3-4-5-6-7-8-9-19-10-11-12(16)13(17)14(18)15-11/h11-18H,2-10H2,1H3/t11-,12-,13-,14?/m1/s1.
What are the key properties of (3R,4R,5S)-5-(nonylsulfanylmethyl)pyrrolidine-2,3,4-triol?
(3R,4R,5S)-5-(nonylsulfanylmethyl)pyrrolidine-2,3,4-triol has a molecular weight of 291.46 g/mol, XLogP of 1.48, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5S)-5-(nonylsulfanylmethyl)pyrrolidine-2,3,4-triol is sourced from PubChem (CID 56662633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).