(12R)-12-ethyl-12-methyl-3,5-bis(methylsulfanyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene

C14H18N2OS3 — CID 919073

IUPAC(12R)-12-ethyl-12-methyl-3,5-bis(methylsulfanyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene
SMILESCC[C@]1(C)Cc2c(sc3nc(SC)nc(SC)c23)CO1
InChIInChI=1S/C14H18N2OS3/c1-5-14(2)6-8-9(7-17-14)20-12-10(8)11(18-3)15-13(16-12)19-4/h5-7H2,1-4H3/t14-/m1/s1
InChIKeyDXVJYLLAZAQHNQ-CQSZACIVSA-N
MW326.51 g/mol
LogP4.38
Rot. Bonds3

About (12R)-12-ethyl-12-methyl-3,5-bis(methylsulfanyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene

(12R)-12-ethyl-12-methyl-3,5-bis(methylsulfanyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene (PubChem CID 919073) has the molecular formula C14H18N2OS3 and a molecular weight of 326.51 g/mol. Its IUPAC name is (12R)-12-ethyl-12-methyl-3,5-bis(methylsulfanyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene.

Molecular Properties

Compound Name(12R)-12-ethyl-12-methyl-3,5-bis(methylsulfanyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene
PubChem CID919073
Molecular FormulaC14H18N2OS3
Molecular Weight326.51 g/mol
Exact Mass326.06
IUPAC Name(12R)-12-ethyl-12-methyl-3,5-bis(methylsulfanyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene
SMILESCC[C@]1(C)Cc2c(sc3nc(SC)nc(SC)c23)CO1
InChIInChI=1S/C14H18N2OS3/c1-5-14(2)6-8-9(7-17-14)20-12-10(8)11(18-3)15-13(16-12)19-4/h5-7H2,1-4H3/t14-/m1/s1
InChIKeyDXVJYLLAZAQHNQ-CQSZACIVSA-N
XLogP4.38
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.51
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (12R)-12-ethyl-12-methyl-3,5-bis(methylsulfanyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (12R)-12-ethyl-12-methyl-3,5-bis(methylsulfanyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene?
The IUPAC name of (12R)-12-ethyl-12-methyl-3,5-bis(methylsulfanyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene (CID 919073) is (12R)-12-ethyl-12-methyl-3,5-bis(methylsulfanyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene.
What is the SMILES notation for (12R)-12-ethyl-12-methyl-3,5-bis(methylsulfanyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene?
The canonical SMILES for (12R)-12-ethyl-12-methyl-3,5-bis(methylsulfanyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene is CC[C@]1(C)Cc2c(sc3nc(SC)nc(SC)c23)CO1.
What is the InChIKey of (12R)-12-ethyl-12-methyl-3,5-bis(methylsulfanyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene?
The InChIKey is DXVJYLLAZAQHNQ-CQSZACIVSA-N. The full InChI is InChI=1S/C14H18N2OS3/c1-5-14(2)6-8-9(7-17-14)20-12-10(8)11(18-3)15-13(16-12)19-4/h5-7H2,1-4H3/t14-/m1/s1.
What are the key properties of (12R)-12-ethyl-12-methyl-3,5-bis(methylsulfanyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene?
(12R)-12-ethyl-12-methyl-3,5-bis(methylsulfanyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene has a molecular weight of 326.51 g/mol, XLogP of 4.38, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (12R)-12-ethyl-12-methyl-3,5-bis(methylsulfanyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene is sourced from PubChem (CID 919073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).