(14S)-4,14-dimethyl-6-(2-methylsulfanylpropan-2-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene;ethane

C17H29N3O2S — CID 145407114

IUPAC(14S)-4,14-dimethyl-6-(2-methylsulfanylpropan-2-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene;ethane
SMILESCC.CSC(C)(C)c1nc(C)nc2c1OCC1COC[C@H](C)N21
InChIInChI=1S/C15H23N3O2S.C2H6/c1-9-6-19-7-11-8-20-12-13(15(3,4)21-5)16-10(2)17-14(12)18(9)11;1-2/h9,11H,6-8H2,1-5H3;1-2H3/t9-,11?;/m0./s1
InChIKeyPQGLPAXUWWNSIK-QMOSYVFLSA-N
MW339.51 g/mol
LogP3.40
Rot. Bonds2

About (14S)-4,14-dimethyl-6-(2-methylsulfanylpropan-2-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene;ethane

(14S)-4,14-dimethyl-6-(2-methylsulfanylpropan-2-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene;ethane (PubChem CID 145407114) has the molecular formula C17H29N3O2S and a molecular weight of 339.51 g/mol. Its IUPAC name is (14S)-4,14-dimethyl-6-(2-methylsulfanylpropan-2-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene;ethane.

Molecular Properties

Compound Name(14S)-4,14-dimethyl-6-(2-methylsulfanylpropan-2-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene;ethane
PubChem CID145407114
Molecular FormulaC17H29N3O2S
Molecular Weight339.51 g/mol
Exact Mass339.20
IUPAC Name(14S)-4,14-dimethyl-6-(2-methylsulfanylpropan-2-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene;ethane
SMILESCC.CSC(C)(C)c1nc(C)nc2c1OCC1COC[C@H](C)N21
InChIInChI=1S/C15H23N3O2S.C2H6/c1-9-6-19-7-11-8-20-12-13(15(3,4)21-5)16-10(2)17-14(12)18(9)11;1-2/h9,11H,6-8H2,1-5H3;1-2H3/t9-,11?;/m0./s1
InChIKeyPQGLPAXUWWNSIK-QMOSYVFLSA-N
XLogP3.40
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.51
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (14S)-4,14-dimethyl-6-(2-methylsulfanylpropan-2-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene;ethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (14S)-4,14-dimethyl-6-(2-methylsulfanylpropan-2-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene;ethane?
The IUPAC name of (14S)-4,14-dimethyl-6-(2-methylsulfanylpropan-2-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene;ethane (CID 145407114) is (14S)-4,14-dimethyl-6-(2-methylsulfanylpropan-2-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene;ethane.
What is the SMILES notation for (14S)-4,14-dimethyl-6-(2-methylsulfanylpropan-2-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene;ethane?
The canonical SMILES for (14S)-4,14-dimethyl-6-(2-methylsulfanylpropan-2-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene;ethane is CC.CSC(C)(C)c1nc(C)nc2c1OCC1COC[C@H](C)N21.
What is the InChIKey of (14S)-4,14-dimethyl-6-(2-methylsulfanylpropan-2-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene;ethane?
The InChIKey is PQGLPAXUWWNSIK-QMOSYVFLSA-N. The full InChI is InChI=1S/C15H23N3O2S.C2H6/c1-9-6-19-7-11-8-20-12-13(15(3,4)21-5)16-10(2)17-14(12)18(9)11;1-2/h9,11H,6-8H2,1-5H3;1-2H3/t9-,11?;/m0./s1.
What are the key properties of (14S)-4,14-dimethyl-6-(2-methylsulfanylpropan-2-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene;ethane?
(14S)-4,14-dimethyl-6-(2-methylsulfanylpropan-2-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene;ethane has a molecular weight of 339.51 g/mol, XLogP of 3.40, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (14S)-4,14-dimethyl-6-(2-methylsulfanylpropan-2-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene;ethane is sourced from PubChem (CID 145407114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).