2-[(2R,4R,5S,6S)-5-butoxy-4-methoxy-4,6-dimethyloxan-2-yl]sulfanylpyridine

C17H27NO3S — CID 10711190

IUPAC2-[(2R,4R,5S,6S)-5-butoxy-4-methoxy-4,6-dimethyloxan-2-yl]sulfanylpyridine
SMILESCCCCO[C@H]1[C@H](C)O[C@H](Sc2ccccn2)C[C@@]1(C)OC
InChIInChI=1S/C17H27NO3S/c1-5-6-11-20-16-13(2)21-15(12-17(16,3)19-4)22-14-9-7-8-10-18-14/h7-10,13,15-16H,5-6,11-12H2,1-4H3/t13-,15+,16-,17+/m0/s1
InChIKeyXXFPHFDUVYLPIK-PQEBFOHHSA-N
MW325.47 g/mol
LogP3.90
Rot. Bonds7

About 2-[(2R,4R,5S,6S)-5-butoxy-4-methoxy-4,6-dimethyloxan-2-yl]sulfanylpyridine

2-[(2R,4R,5S,6S)-5-butoxy-4-methoxy-4,6-dimethyloxan-2-yl]sulfanylpyridine (PubChem CID 10711190) has the molecular formula C17H27NO3S and a molecular weight of 325.47 g/mol. Its IUPAC name is 2-[(2R,4R,5S,6S)-5-butoxy-4-methoxy-4,6-dimethyloxan-2-yl]sulfanylpyridine.

Molecular Properties

Compound Name2-[(2R,4R,5S,6S)-5-butoxy-4-methoxy-4,6-dimethyloxan-2-yl]sulfanylpyridine
PubChem CID10711190
Molecular FormulaC17H27NO3S
Molecular Weight325.47 g/mol
Exact Mass325.17
IUPAC Name2-[(2R,4R,5S,6S)-5-butoxy-4-methoxy-4,6-dimethyloxan-2-yl]sulfanylpyridine
SMILESCCCCO[C@H]1[C@H](C)O[C@H](Sc2ccccn2)C[C@@]1(C)OC
InChIInChI=1S/C17H27NO3S/c1-5-6-11-20-16-13(2)21-15(12-17(16,3)19-4)22-14-9-7-8-10-18-14/h7-10,13,15-16H,5-6,11-12H2,1-4H3/t13-,15+,16-,17+/m0/s1
InChIKeyXXFPHFDUVYLPIK-PQEBFOHHSA-N
XLogP3.90
TPSA40.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.47
LogP ≤ 53.90
H-Bond Donors ≤ 50
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 2-[(2R,4R,5S,6S)-5-butoxy-4-methoxy-4,6-dimethyloxan-2-yl]sulfanylpyridine?
The IUPAC name of 2-[(2R,4R,5S,6S)-5-butoxy-4-methoxy-4,6-dimethyloxan-2-yl]sulfanylpyridine (CID 10711190) is 2-[(2R,4R,5S,6S)-5-butoxy-4-methoxy-4,6-dimethyloxan-2-yl]sulfanylpyridine.
What is the SMILES notation for 2-[(2R,4R,5S,6S)-5-butoxy-4-methoxy-4,6-dimethyloxan-2-yl]sulfanylpyridine?
The canonical SMILES for 2-[(2R,4R,5S,6S)-5-butoxy-4-methoxy-4,6-dimethyloxan-2-yl]sulfanylpyridine is CCCCO[C@H]1[C@H](C)O[C@H](Sc2ccccn2)C[C@@]1(C)OC.
What is the InChIKey of 2-[(2R,4R,5S,6S)-5-butoxy-4-methoxy-4,6-dimethyloxan-2-yl]sulfanylpyridine?
The InChIKey is XXFPHFDUVYLPIK-PQEBFOHHSA-N. The full InChI is InChI=1S/C17H27NO3S/c1-5-6-11-20-16-13(2)21-15(12-17(16,3)19-4)22-14-9-7-8-10-18-14/h7-10,13,15-16H,5-6,11-12H2,1-4H3/t13-,15+,16-,17+/m0/s1.
What are the key properties of 2-[(2R,4R,5S,6S)-5-butoxy-4-methoxy-4,6-dimethyloxan-2-yl]sulfanylpyridine?
2-[(2R,4R,5S,6S)-5-butoxy-4-methoxy-4,6-dimethyloxan-2-yl]sulfanylpyridine has a molecular weight of 325.47 g/mol, XLogP of 3.90, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,4R,5S,6S)-5-butoxy-4-methoxy-4,6-dimethyloxan-2-yl]sulfanylpyridine is sourced from PubChem (CID 10711190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).