3-(1-bicyclo[2.2.1]heptanyloxy)-4-(3-methylsulfanylhexoxy)-1,2,5-thiadiazole;hydrochloride

C16H27ClN2O2S2 — CID 23294156

IUPAC3-(1-bicyclo[2.2.1]heptanyloxy)-4-(3-methylsulfanylhexoxy)-1,2,5-thiadiazole;hydrochloride
SMILESCCCC(CCOc1nsnc1OC12CCC(CC1)C2)SC.Cl
InChIInChI=1S/C16H26N2O2S2.ClH/c1-3-4-13(21-2)7-10-19-14-15(18-22-17-14)20-16-8-5-12(11-16)6-9-16;/h12-13H,3-11H2,1-2H3;1H
InChIKeyZRXNBTVEDDUMEY-UHFFFAOYSA-N
MW378.99 g/mol
LogP4.97
Rot. Bonds9

About 3-(1-bicyclo[2.2.1]heptanyloxy)-4-(3-methylsulfanylhexoxy)-1,2,5-thiadiazole;hydrochloride

3-(1-bicyclo[2.2.1]heptanyloxy)-4-(3-methylsulfanylhexoxy)-1,2,5-thiadiazole;hydrochloride (PubChem CID 23294156) has the molecular formula C16H27ClN2O2S2 and a molecular weight of 378.99 g/mol. Its IUPAC name is 3-(1-bicyclo[2.2.1]heptanyloxy)-4-(3-methylsulfanylhexoxy)-1,2,5-thiadiazole;hydrochloride.

Molecular Properties

Compound Name3-(1-bicyclo[2.2.1]heptanyloxy)-4-(3-methylsulfanylhexoxy)-1,2,5-thiadiazole;hydrochloride
PubChem CID23294156
Molecular FormulaC16H27ClN2O2S2
Molecular Weight378.99 g/mol
Exact Mass378.12
IUPAC Name3-(1-bicyclo[2.2.1]heptanyloxy)-4-(3-methylsulfanylhexoxy)-1,2,5-thiadiazole;hydrochloride
SMILESCCCC(CCOc1nsnc1OC12CCC(CC1)C2)SC.Cl
InChIInChI=1S/C16H26N2O2S2.ClH/c1-3-4-13(21-2)7-10-19-14-15(18-22-17-14)20-16-8-5-12(11-16)6-9-16;/h12-13H,3-11H2,1-2H3;1H
InChIKeyZRXNBTVEDDUMEY-UHFFFAOYSA-N
XLogP4.97
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.99
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(1-bicyclo[2.2.1]heptanyloxy)-4-(3-methylsulfanylhexoxy)-1,2,5-thiadiazole;hydrochloride?
The IUPAC name of 3-(1-bicyclo[2.2.1]heptanyloxy)-4-(3-methylsulfanylhexoxy)-1,2,5-thiadiazole;hydrochloride (CID 23294156) is 3-(1-bicyclo[2.2.1]heptanyloxy)-4-(3-methylsulfanylhexoxy)-1,2,5-thiadiazole;hydrochloride.
What is the SMILES notation for 3-(1-bicyclo[2.2.1]heptanyloxy)-4-(3-methylsulfanylhexoxy)-1,2,5-thiadiazole;hydrochloride?
The canonical SMILES for 3-(1-bicyclo[2.2.1]heptanyloxy)-4-(3-methylsulfanylhexoxy)-1,2,5-thiadiazole;hydrochloride is CCCC(CCOc1nsnc1OC12CCC(CC1)C2)SC.Cl.
What is the InChIKey of 3-(1-bicyclo[2.2.1]heptanyloxy)-4-(3-methylsulfanylhexoxy)-1,2,5-thiadiazole;hydrochloride?
The InChIKey is ZRXNBTVEDDUMEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2S2.ClH/c1-3-4-13(21-2)7-10-19-14-15(18-22-17-14)20-16-8-5-12(11-16)6-9-16;/h12-13H,3-11H2,1-2H3;1H.
What are the key properties of 3-(1-bicyclo[2.2.1]heptanyloxy)-4-(3-methylsulfanylhexoxy)-1,2,5-thiadiazole;hydrochloride?
3-(1-bicyclo[2.2.1]heptanyloxy)-4-(3-methylsulfanylhexoxy)-1,2,5-thiadiazole;hydrochloride has a molecular weight of 378.99 g/mol, XLogP of 4.97, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-bicyclo[2.2.1]heptanyloxy)-4-(3-methylsulfanylhexoxy)-1,2,5-thiadiazole;hydrochloride is sourced from PubChem (CID 23294156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).