(3S,9S)-5-thia-1,7-diazatricyclo[7.3.0.03,7]dodecane-2,8-dione

C9H12N2O2S — CID 44576120

IUPAC(3S,9S)-5-thia-1,7-diazatricyclo[7.3.0.03,7]dodecane-2,8-dione
SMILESO=C1[C@@H]2CCCN2C(=O)[C@H]2CSCN12
InChIInChI=1S/C9H12N2O2S/c12-8-6-2-1-3-10(6)9(13)7-4-14-5-11(7)8/h6-7H,1-5H2/t6-,7+/m0/s1
InChIKeyCXEAJBPESIXXKJ-NKWVEPMBSA-N
MW212.27 g/mol
LogP-0.11
Rot. Bonds

About (3S,9S)-5-thia-1,7-diazatricyclo[7.3.0.03,7]dodecane-2,8-dione

(3S,9S)-5-thia-1,7-diazatricyclo[7.3.0.03,7]dodecane-2,8-dione (PubChem CID 44576120) has the molecular formula C9H12N2O2S and a molecular weight of 212.27 g/mol. Its IUPAC name is (3S,9S)-5-thia-1,7-diazatricyclo[7.3.0.03,7]dodecane-2,8-dione.

Molecular Properties

Compound Name(3S,9S)-5-thia-1,7-diazatricyclo[7.3.0.03,7]dodecane-2,8-dione
PubChem CID44576120
Molecular FormulaC9H12N2O2S
Molecular Weight212.27 g/mol
Exact Mass212.06
IUPAC Name(3S,9S)-5-thia-1,7-diazatricyclo[7.3.0.03,7]dodecane-2,8-dione
SMILESO=C1[C@@H]2CCCN2C(=O)[C@H]2CSCN12
InChIInChI=1S/C9H12N2O2S/c12-8-6-2-1-3-10(6)9(13)7-4-14-5-11(7)8/h6-7H,1-5H2/t6-,7+/m0/s1
InChIKeyCXEAJBPESIXXKJ-NKWVEPMBSA-N
XLogP-0.11
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.27
LogP ≤ 5-0.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,9S)-5-thia-1,7-diazatricyclo[7.3.0.03,7]dodecane-2,8-dione?
The IUPAC name of (3S,9S)-5-thia-1,7-diazatricyclo[7.3.0.03,7]dodecane-2,8-dione (CID 44576120) is (3S,9S)-5-thia-1,7-diazatricyclo[7.3.0.03,7]dodecane-2,8-dione.
What is the SMILES notation for (3S,9S)-5-thia-1,7-diazatricyclo[7.3.0.03,7]dodecane-2,8-dione?
The canonical SMILES for (3S,9S)-5-thia-1,7-diazatricyclo[7.3.0.03,7]dodecane-2,8-dione is O=C1[C@@H]2CCCN2C(=O)[C@H]2CSCN12.
What is the InChIKey of (3S,9S)-5-thia-1,7-diazatricyclo[7.3.0.03,7]dodecane-2,8-dione?
The InChIKey is CXEAJBPESIXXKJ-NKWVEPMBSA-N. The full InChI is InChI=1S/C9H12N2O2S/c12-8-6-2-1-3-10(6)9(13)7-4-14-5-11(7)8/h6-7H,1-5H2/t6-,7+/m0/s1.
What are the key properties of (3S,9S)-5-thia-1,7-diazatricyclo[7.3.0.03,7]dodecane-2,8-dione?
(3S,9S)-5-thia-1,7-diazatricyclo[7.3.0.03,7]dodecane-2,8-dione has a molecular weight of 212.27 g/mol, XLogP of -0.11, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,9S)-5-thia-1,7-diazatricyclo[7.3.0.03,7]dodecane-2,8-dione is sourced from PubChem (CID 44576120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).