(5S,6R)-5-[(2R,4R)-4-hydroxypentan-2-yl]oxy-2-methyl-6-sulfanylhept-3-yn-2-ol

C13H24O3S — CID 10038256

IUPAC(5S,6R)-5-[(2R,4R)-4-hydroxypentan-2-yl]oxy-2-methyl-6-sulfanylhept-3-yn-2-ol
SMILESC[C@H](C[C@@H](C)O)O[C@@H](C#CC(C)(C)O)[C@@H](C)S
InChIInChI=1S/C13H24O3S/c1-9(14)8-10(2)16-12(11(3)17)6-7-13(4,5)15/h9-12,14-15,17H,8H2,1-5H3/t9-,10-,11-,12+/m1/s1
InChIKeyHDTPYKNPUCHERJ-KKOKHZNYSA-N
MW260.40 g/mol
LogP1.62
Rot. Bonds5

About (5S,6R)-5-[(2R,4R)-4-hydroxypentan-2-yl]oxy-2-methyl-6-sulfanylhept-3-yn-2-ol

(5S,6R)-5-[(2R,4R)-4-hydroxypentan-2-yl]oxy-2-methyl-6-sulfanylhept-3-yn-2-ol (PubChem CID 10038256) has the molecular formula C13H24O3S and a molecular weight of 260.40 g/mol. Its IUPAC name is (5S,6R)-5-[(2R,4R)-4-hydroxypentan-2-yl]oxy-2-methyl-6-sulfanylhept-3-yn-2-ol.

Molecular Properties

Compound Name(5S,6R)-5-[(2R,4R)-4-hydroxypentan-2-yl]oxy-2-methyl-6-sulfanylhept-3-yn-2-ol
PubChem CID10038256
Molecular FormulaC13H24O3S
Molecular Weight260.40 g/mol
Exact Mass260.14
IUPAC Name(5S,6R)-5-[(2R,4R)-4-hydroxypentan-2-yl]oxy-2-methyl-6-sulfanylhept-3-yn-2-ol
SMILESC[C@H](C[C@@H](C)O)O[C@@H](C#CC(C)(C)O)[C@@H](C)S
InChIInChI=1S/C13H24O3S/c1-9(14)8-10(2)16-12(11(3)17)6-7-13(4,5)15/h9-12,14-15,17H,8H2,1-5H3/t9-,10-,11-,12+/m1/s1
InChIKeyHDTPYKNPUCHERJ-KKOKHZNYSA-N
XLogP1.62
TPSA49.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.40
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5S,6R)-5-[(2R,4R)-4-hydroxypentan-2-yl]oxy-2-methyl-6-sulfanylhept-3-yn-2-ol?
The IUPAC name of (5S,6R)-5-[(2R,4R)-4-hydroxypentan-2-yl]oxy-2-methyl-6-sulfanylhept-3-yn-2-ol (CID 10038256) is (5S,6R)-5-[(2R,4R)-4-hydroxypentan-2-yl]oxy-2-methyl-6-sulfanylhept-3-yn-2-ol.
What is the SMILES notation for (5S,6R)-5-[(2R,4R)-4-hydroxypentan-2-yl]oxy-2-methyl-6-sulfanylhept-3-yn-2-ol?
The canonical SMILES for (5S,6R)-5-[(2R,4R)-4-hydroxypentan-2-yl]oxy-2-methyl-6-sulfanylhept-3-yn-2-ol is C[C@H](C[C@@H](C)O)O[C@@H](C#CC(C)(C)O)[C@@H](C)S.
What is the InChIKey of (5S,6R)-5-[(2R,4R)-4-hydroxypentan-2-yl]oxy-2-methyl-6-sulfanylhept-3-yn-2-ol?
The InChIKey is HDTPYKNPUCHERJ-KKOKHZNYSA-N. The full InChI is InChI=1S/C13H24O3S/c1-9(14)8-10(2)16-12(11(3)17)6-7-13(4,5)15/h9-12,14-15,17H,8H2,1-5H3/t9-,10-,11-,12+/m1/s1.
What are the key properties of (5S,6R)-5-[(2R,4R)-4-hydroxypentan-2-yl]oxy-2-methyl-6-sulfanylhept-3-yn-2-ol?
(5S,6R)-5-[(2R,4R)-4-hydroxypentan-2-yl]oxy-2-methyl-6-sulfanylhept-3-yn-2-ol has a molecular weight of 260.40 g/mol, XLogP of 1.62, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R)-5-[(2R,4R)-4-hydroxypentan-2-yl]oxy-2-methyl-6-sulfanylhept-3-yn-2-ol is sourced from PubChem (CID 10038256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).