3-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-4-(3-methylsulfanylhexoxy)-1,2,5-thiadiazole

C16H26N2O2S2 — CID 57281502

IUPAC3-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-4-(3-methylsulfanylhexoxy)-1,2,5-thiadiazole
SMILESCCCC(CCOc1nsnc1O[C@H]1C[C@@H]2CC[C@H]1C2)SC
InChIInChI=1S/C16H26N2O2S2/c1-3-4-13(21-2)7-8-19-15-16(18-22-17-15)20-14-10-11-5-6-12(14)9-11/h11-14H,3-10H2,1-2H3/t11-,12+,13?,14+/m1/s1
InChIKeyWNNCGTGTHQGKFF-UDRMKVCMSA-N
MW342.53 g/mol
LogP4.41
Rot. Bonds9

About 3-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-4-(3-methylsulfanylhexoxy)-1,2,5-thiadiazole

3-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-4-(3-methylsulfanylhexoxy)-1,2,5-thiadiazole (PubChem CID 57281502) has the molecular formula C16H26N2O2S2 and a molecular weight of 342.53 g/mol. Its IUPAC name is 3-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-4-(3-methylsulfanylhexoxy)-1,2,5-thiadiazole.

Molecular Properties

Compound Name3-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-4-(3-methylsulfanylhexoxy)-1,2,5-thiadiazole
PubChem CID57281502
Molecular FormulaC16H26N2O2S2
Molecular Weight342.53 g/mol
Exact Mass342.14
IUPAC Name3-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-4-(3-methylsulfanylhexoxy)-1,2,5-thiadiazole
SMILESCCCC(CCOc1nsnc1O[C@H]1C[C@@H]2CC[C@H]1C2)SC
InChIInChI=1S/C16H26N2O2S2/c1-3-4-13(21-2)7-8-19-15-16(18-22-17-15)20-14-10-11-5-6-12(14)9-11/h11-14H,3-10H2,1-2H3/t11-,12+,13?,14+/m1/s1
InChIKeyWNNCGTGTHQGKFF-UDRMKVCMSA-N
XLogP4.41
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.53
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-4-(3-methylsulfanylhexoxy)-1,2,5-thiadiazole?
The IUPAC name of 3-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-4-(3-methylsulfanylhexoxy)-1,2,5-thiadiazole (CID 57281502) is 3-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-4-(3-methylsulfanylhexoxy)-1,2,5-thiadiazole.
What is the SMILES notation for 3-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-4-(3-methylsulfanylhexoxy)-1,2,5-thiadiazole?
The canonical SMILES for 3-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-4-(3-methylsulfanylhexoxy)-1,2,5-thiadiazole is CCCC(CCOc1nsnc1O[C@H]1C[C@@H]2CC[C@H]1C2)SC.
What is the InChIKey of 3-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-4-(3-methylsulfanylhexoxy)-1,2,5-thiadiazole?
The InChIKey is WNNCGTGTHQGKFF-UDRMKVCMSA-N. The full InChI is InChI=1S/C16H26N2O2S2/c1-3-4-13(21-2)7-8-19-15-16(18-22-17-15)20-14-10-11-5-6-12(14)9-11/h11-14H,3-10H2,1-2H3/t11-,12+,13?,14+/m1/s1.
What are the key properties of 3-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-4-(3-methylsulfanylhexoxy)-1,2,5-thiadiazole?
3-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-4-(3-methylsulfanylhexoxy)-1,2,5-thiadiazole has a molecular weight of 342.53 g/mol, XLogP of 4.41, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-4-(3-methylsulfanylhexoxy)-1,2,5-thiadiazole is sourced from PubChem (CID 57281502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).