(2S,6S,8R)-9-hydroxysulfanyloxy-4-propyl-1,4,9-triazatricyclo[6.2.1.02,6]undecane-3,10-dione

C11H17N3O4S — CID 134383495

IUPAC(2S,6S,8R)-9-hydroxysulfanyloxy-4-propyl-1,4,9-triazatricyclo[6.2.1.02,6]undecane-3,10-dione
SMILESCCCN1C[C@@H]2C[C@@H]3CN(C(=O)N3OSO)[C@@H]2C1=O
InChIInChI=1S/C11H17N3O4S/c1-2-3-12-5-7-4-8-6-13(9(7)10(12)15)11(16)14(8)18-19-17/h7-9,17H,2-6H2,1H3/t7-,8+,9-/m0/s1
InChIKeyLJNFHCMEPCJITJ-YIZRAAEISA-N
MW287.34 g/mol
LogP0.79
Rot. Bonds4

About (2S,6S,8R)-9-hydroxysulfanyloxy-4-propyl-1,4,9-triazatricyclo[6.2.1.02,6]undecane-3,10-dione

(2S,6S,8R)-9-hydroxysulfanyloxy-4-propyl-1,4,9-triazatricyclo[6.2.1.02,6]undecane-3,10-dione (PubChem CID 134383495) has the molecular formula C11H17N3O4S and a molecular weight of 287.34 g/mol. Its IUPAC name is (2S,6S,8R)-9-hydroxysulfanyloxy-4-propyl-1,4,9-triazatricyclo[6.2.1.02,6]undecane-3,10-dione.

Molecular Properties

Compound Name(2S,6S,8R)-9-hydroxysulfanyloxy-4-propyl-1,4,9-triazatricyclo[6.2.1.02,6]undecane-3,10-dione
PubChem CID134383495
Molecular FormulaC11H17N3O4S
Molecular Weight287.34 g/mol
Exact Mass287.09
IUPAC Name(2S,6S,8R)-9-hydroxysulfanyloxy-4-propyl-1,4,9-triazatricyclo[6.2.1.02,6]undecane-3,10-dione
SMILESCCCN1C[C@@H]2C[C@@H]3CN(C(=O)N3OSO)[C@@H]2C1=O
InChIInChI=1S/C11H17N3O4S/c1-2-3-12-5-7-4-8-6-13(9(7)10(12)15)11(16)14(8)18-19-17/h7-9,17H,2-6H2,1H3/t7-,8+,9-/m0/s1
InChIKeyLJNFHCMEPCJITJ-YIZRAAEISA-N
XLogP0.79
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,6S,8R)-9-hydroxysulfanyloxy-4-propyl-1,4,9-triazatricyclo[6.2.1.02,6]undecane-3,10-dione?
The IUPAC name of (2S,6S,8R)-9-hydroxysulfanyloxy-4-propyl-1,4,9-triazatricyclo[6.2.1.02,6]undecane-3,10-dione (CID 134383495) is (2S,6S,8R)-9-hydroxysulfanyloxy-4-propyl-1,4,9-triazatricyclo[6.2.1.02,6]undecane-3,10-dione.
What is the SMILES notation for (2S,6S,8R)-9-hydroxysulfanyloxy-4-propyl-1,4,9-triazatricyclo[6.2.1.02,6]undecane-3,10-dione?
The canonical SMILES for (2S,6S,8R)-9-hydroxysulfanyloxy-4-propyl-1,4,9-triazatricyclo[6.2.1.02,6]undecane-3,10-dione is CCCN1C[C@@H]2C[C@@H]3CN(C(=O)N3OSO)[C@@H]2C1=O.
What is the InChIKey of (2S,6S,8R)-9-hydroxysulfanyloxy-4-propyl-1,4,9-triazatricyclo[6.2.1.02,6]undecane-3,10-dione?
The InChIKey is LJNFHCMEPCJITJ-YIZRAAEISA-N. The full InChI is InChI=1S/C11H17N3O4S/c1-2-3-12-5-7-4-8-6-13(9(7)10(12)15)11(16)14(8)18-19-17/h7-9,17H,2-6H2,1H3/t7-,8+,9-/m0/s1.
What are the key properties of (2S,6S,8R)-9-hydroxysulfanyloxy-4-propyl-1,4,9-triazatricyclo[6.2.1.02,6]undecane-3,10-dione?
(2S,6S,8R)-9-hydroxysulfanyloxy-4-propyl-1,4,9-triazatricyclo[6.2.1.02,6]undecane-3,10-dione has a molecular weight of 287.34 g/mol, XLogP of 0.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6S,8R)-9-hydroxysulfanyloxy-4-propyl-1,4,9-triazatricyclo[6.2.1.02,6]undecane-3,10-dione is sourced from PubChem (CID 134383495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).