(2S,3R,4S,5R,6R)-5-azido-2-(azidomethyl)-4-fluoro-3-methyl-6-(4-methylphenyl)sulfanyloxane

C14H17FN6OS — CID 167547715

IUPAC(2S,3R,4S,5R,6R)-5-azido-2-(azidomethyl)-4-fluoro-3-methyl-6-(4-methylphenyl)sulfanyloxane
SMILESCc1ccc(S[C@H]2O[C@H](CN=[N+]=[N-])[C@@H](C)[C@H](F)[C@H]2N=[N+]=[N-])cc1
InChIInChI=1S/C14H17FN6OS/c1-8-3-5-10(6-4-8)23-14-13(19-21-17)12(15)9(2)11(22-14)7-18-20-16/h3-6,9,11-14H,7H2,1-2H3/t9-,11-,12+,13-,14-/m1/s1
InChIKeyUPCOTQJACPEFRG-RGCYKPLRSA-N
MW336.40 g/mol
LogP4.78
Rot. Bonds5

About (2S,3R,4S,5R,6R)-5-azido-2-(azidomethyl)-4-fluoro-3-methyl-6-(4-methylphenyl)sulfanyloxane

(2S,3R,4S,5R,6R)-5-azido-2-(azidomethyl)-4-fluoro-3-methyl-6-(4-methylphenyl)sulfanyloxane (PubChem CID 167547715) has the molecular formula C14H17FN6OS and a molecular weight of 336.40 g/mol. Its IUPAC name is (2S,3R,4S,5R,6R)-5-azido-2-(azidomethyl)-4-fluoro-3-methyl-6-(4-methylphenyl)sulfanyloxane.

Molecular Properties

Compound Name(2S,3R,4S,5R,6R)-5-azido-2-(azidomethyl)-4-fluoro-3-methyl-6-(4-methylphenyl)sulfanyloxane
PubChem CID167547715
Molecular FormulaC14H17FN6OS
Molecular Weight336.40 g/mol
Exact Mass336.12
IUPAC Name(2S,3R,4S,5R,6R)-5-azido-2-(azidomethyl)-4-fluoro-3-methyl-6-(4-methylphenyl)sulfanyloxane
SMILESCc1ccc(S[C@H]2O[C@H](CN=[N+]=[N-])[C@@H](C)[C@H](F)[C@H]2N=[N+]=[N-])cc1
InChIInChI=1S/C14H17FN6OS/c1-8-3-5-10(6-4-8)23-14-13(19-21-17)12(15)9(2)11(22-14)7-18-20-16/h3-6,9,11-14H,7H2,1-2H3/t9-,11-,12+,13-,14-/m1/s1
InChIKeyUPCOTQJACPEFRG-RGCYKPLRSA-N
XLogP4.78
TPSA106.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.40
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R,6R)-5-azido-2-(azidomethyl)-4-fluoro-3-methyl-6-(4-methylphenyl)sulfanyloxane?
The IUPAC name of (2S,3R,4S,5R,6R)-5-azido-2-(azidomethyl)-4-fluoro-3-methyl-6-(4-methylphenyl)sulfanyloxane (CID 167547715) is (2S,3R,4S,5R,6R)-5-azido-2-(azidomethyl)-4-fluoro-3-methyl-6-(4-methylphenyl)sulfanyloxane.
What is the SMILES notation for (2S,3R,4S,5R,6R)-5-azido-2-(azidomethyl)-4-fluoro-3-methyl-6-(4-methylphenyl)sulfanyloxane?
The canonical SMILES for (2S,3R,4S,5R,6R)-5-azido-2-(azidomethyl)-4-fluoro-3-methyl-6-(4-methylphenyl)sulfanyloxane is Cc1ccc(S[C@H]2O[C@H](CN=[N+]=[N-])[C@@H](C)[C@H](F)[C@H]2N=[N+]=[N-])cc1.
What is the InChIKey of (2S,3R,4S,5R,6R)-5-azido-2-(azidomethyl)-4-fluoro-3-methyl-6-(4-methylphenyl)sulfanyloxane?
The InChIKey is UPCOTQJACPEFRG-RGCYKPLRSA-N. The full InChI is InChI=1S/C14H17FN6OS/c1-8-3-5-10(6-4-8)23-14-13(19-21-17)12(15)9(2)11(22-14)7-18-20-16/h3-6,9,11-14H,7H2,1-2H3/t9-,11-,12+,13-,14-/m1/s1.
What are the key properties of (2S,3R,4S,5R,6R)-5-azido-2-(azidomethyl)-4-fluoro-3-methyl-6-(4-methylphenyl)sulfanyloxane?
(2S,3R,4S,5R,6R)-5-azido-2-(azidomethyl)-4-fluoro-3-methyl-6-(4-methylphenyl)sulfanyloxane has a molecular weight of 336.40 g/mol, XLogP of 4.78, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R,6R)-5-azido-2-(azidomethyl)-4-fluoro-3-methyl-6-(4-methylphenyl)sulfanyloxane is sourced from PubChem (CID 167547715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).