(1S,2R,6R,7S)-4-(2-sulfanylphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione

C15H15NO2S — CID 124765665

IUPAC(1S,2R,6R,7S)-4-(2-sulfanylphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESO=C1[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C(=O)N1c1ccccc1S
InChIInChI=1S/C15H15NO2S/c17-14-12-8-5-6-9(7-8)13(12)15(18)16(14)10-3-1-2-4-11(10)19/h1-4,8-9,12-13,19H,5-7H2/t8-,9-,12+,13+/m0/s1
InChIKeyJTNJSFCPMPXINI-RBJBARPLSA-N
MW273.36 g/mol
LogP2.51
Rot. Bonds1

About (1S,2R,6R,7S)-4-(2-sulfanylphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione

(1S,2R,6R,7S)-4-(2-sulfanylphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 124765665) has the molecular formula C15H15NO2S and a molecular weight of 273.36 g/mol. Its IUPAC name is (1S,2R,6R,7S)-4-(2-sulfanylphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name(1S,2R,6R,7S)-4-(2-sulfanylphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID124765665
Molecular FormulaC15H15NO2S
Molecular Weight273.36 g/mol
Exact Mass273.08
IUPAC Name(1S,2R,6R,7S)-4-(2-sulfanylphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESO=C1[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C(=O)N1c1ccccc1S
InChIInChI=1S/C15H15NO2S/c17-14-12-8-5-6-9(7-8)13(12)15(18)16(14)10-3-1-2-4-11(10)19/h1-4,8-9,12-13,19H,5-7H2/t8-,9-,12+,13+/m0/s1
InChIKeyJTNJSFCPMPXINI-RBJBARPLSA-N
XLogP2.51
TPSA37.38 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.36
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,6R,7S)-4-(2-sulfanylphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of (1S,2R,6R,7S)-4-(2-sulfanylphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (CID 124765665) is (1S,2R,6R,7S)-4-(2-sulfanylphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.
What is the SMILES notation for (1S,2R,6R,7S)-4-(2-sulfanylphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for (1S,2R,6R,7S)-4-(2-sulfanylphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is O=C1[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C(=O)N1c1ccccc1S.
What is the InChIKey of (1S,2R,6R,7S)-4-(2-sulfanylphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is JTNJSFCPMPXINI-RBJBARPLSA-N. The full InChI is InChI=1S/C15H15NO2S/c17-14-12-8-5-6-9(7-8)13(12)15(18)16(14)10-3-1-2-4-11(10)19/h1-4,8-9,12-13,19H,5-7H2/t8-,9-,12+,13+/m0/s1.
What are the key properties of (1S,2R,6R,7S)-4-(2-sulfanylphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
(1S,2R,6R,7S)-4-(2-sulfanylphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 273.36 g/mol, XLogP of 2.51, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6R,7S)-4-(2-sulfanylphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 124765665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).