(3R,9R)-3,9-bis(methylsulfanyl)-1,7-diazatricyclo[7.3.0.03,7]dodecane-2,8-dione

C12H18N2O2S2 — CID 56954533

IUPAC(3R,9R)-3,9-bis(methylsulfanyl)-1,7-diazatricyclo[7.3.0.03,7]dodecane-2,8-dione
SMILESCS[C@@]12CCCN1C(=O)[C@]1(SC)CCCN1C2=O
InChIInChI=1S/C12H18N2O2S2/c1-17-11-5-3-7-13(11)10(16)12(18-2)6-4-8-14(12)9(11)15/h3-8H2,1-2H3/t11-,12-/m1/s1
InChIKeyVQVVIAVKYQCRAV-VXGBXAGGSA-N
MW286.42 g/mol
LogP1.36
Rot. Bonds2

About (3R,9R)-3,9-bis(methylsulfanyl)-1,7-diazatricyclo[7.3.0.03,7]dodecane-2,8-dione

(3R,9R)-3,9-bis(methylsulfanyl)-1,7-diazatricyclo[7.3.0.03,7]dodecane-2,8-dione (PubChem CID 56954533) has the molecular formula C12H18N2O2S2 and a molecular weight of 286.42 g/mol. Its IUPAC name is (3R,9R)-3,9-bis(methylsulfanyl)-1,7-diazatricyclo[7.3.0.03,7]dodecane-2,8-dione.

Molecular Properties

Compound Name(3R,9R)-3,9-bis(methylsulfanyl)-1,7-diazatricyclo[7.3.0.03,7]dodecane-2,8-dione
PubChem CID56954533
Molecular FormulaC12H18N2O2S2
Molecular Weight286.42 g/mol
Exact Mass286.08
IUPAC Name(3R,9R)-3,9-bis(methylsulfanyl)-1,7-diazatricyclo[7.3.0.03,7]dodecane-2,8-dione
SMILESCS[C@@]12CCCN1C(=O)[C@]1(SC)CCCN1C2=O
InChIInChI=1S/C12H18N2O2S2/c1-17-11-5-3-7-13(11)10(16)12(18-2)6-4-8-14(12)9(11)15/h3-8H2,1-2H3/t11-,12-/m1/s1
InChIKeyVQVVIAVKYQCRAV-VXGBXAGGSA-N
XLogP1.36
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,9R)-3,9-bis(methylsulfanyl)-1,7-diazatricyclo[7.3.0.03,7]dodecane-2,8-dione?
The IUPAC name of (3R,9R)-3,9-bis(methylsulfanyl)-1,7-diazatricyclo[7.3.0.03,7]dodecane-2,8-dione (CID 56954533) is (3R,9R)-3,9-bis(methylsulfanyl)-1,7-diazatricyclo[7.3.0.03,7]dodecane-2,8-dione.
What is the SMILES notation for (3R,9R)-3,9-bis(methylsulfanyl)-1,7-diazatricyclo[7.3.0.03,7]dodecane-2,8-dione?
The canonical SMILES for (3R,9R)-3,9-bis(methylsulfanyl)-1,7-diazatricyclo[7.3.0.03,7]dodecane-2,8-dione is CS[C@@]12CCCN1C(=O)[C@]1(SC)CCCN1C2=O.
What is the InChIKey of (3R,9R)-3,9-bis(methylsulfanyl)-1,7-diazatricyclo[7.3.0.03,7]dodecane-2,8-dione?
The InChIKey is VQVVIAVKYQCRAV-VXGBXAGGSA-N. The full InChI is InChI=1S/C12H18N2O2S2/c1-17-11-5-3-7-13(11)10(16)12(18-2)6-4-8-14(12)9(11)15/h3-8H2,1-2H3/t11-,12-/m1/s1.
What are the key properties of (3R,9R)-3,9-bis(methylsulfanyl)-1,7-diazatricyclo[7.3.0.03,7]dodecane-2,8-dione?
(3R,9R)-3,9-bis(methylsulfanyl)-1,7-diazatricyclo[7.3.0.03,7]dodecane-2,8-dione has a molecular weight of 286.42 g/mol, XLogP of 1.36, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,9R)-3,9-bis(methylsulfanyl)-1,7-diazatricyclo[7.3.0.03,7]dodecane-2,8-dione is sourced from PubChem (CID 56954533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).