(1S,2R,7S,8R)-4-(aziridin-1-yl)-2,7-dichloro-5-ethylsulfanyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione

C15H15Cl2NO2S — CID 10688782

IUPAC(1S,2R,7S,8R)-4-(aziridin-1-yl)-2,7-dichloro-5-ethylsulfanyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
SMILESCCSC1=C(N2CC2)C(=O)[C@]2(Cl)[C@@H]3C=C[C@@H](C3)[C@]2(Cl)C1=O
InChIInChI=1S/C15H15Cl2NO2S/c1-2-21-11-10(18-5-6-18)12(19)14(16)8-3-4-9(7-8)15(14,17)13(11)20/h3-4,8-9H,2,5-7H2,1H3/t8-,9+,14-,15+/m1/s1
InChIKeyPDTUSQQUWNEGEN-PPZCWDAYSA-N
MW344.26 g/mol
LogP2.58
Rot. Bonds3

About (1S,2R,7S,8R)-4-(aziridin-1-yl)-2,7-dichloro-5-ethylsulfanyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione

(1S,2R,7S,8R)-4-(aziridin-1-yl)-2,7-dichloro-5-ethylsulfanyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione (PubChem CID 10688782) has the molecular formula C15H15Cl2NO2S and a molecular weight of 344.26 g/mol. Its IUPAC name is (1S,2R,7S,8R)-4-(aziridin-1-yl)-2,7-dichloro-5-ethylsulfanyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione.

Molecular Properties

Compound Name(1S,2R,7S,8R)-4-(aziridin-1-yl)-2,7-dichloro-5-ethylsulfanyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
PubChem CID10688782
Molecular FormulaC15H15Cl2NO2S
Molecular Weight344.26 g/mol
Exact Mass343.02
IUPAC Name(1S,2R,7S,8R)-4-(aziridin-1-yl)-2,7-dichloro-5-ethylsulfanyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
SMILESCCSC1=C(N2CC2)C(=O)[C@]2(Cl)[C@@H]3C=C[C@@H](C3)[C@]2(Cl)C1=O
InChIInChI=1S/C15H15Cl2NO2S/c1-2-21-11-10(18-5-6-18)12(19)14(16)8-3-4-9(7-8)15(14,17)13(11)20/h3-4,8-9H,2,5-7H2,1H3/t8-,9+,14-,15+/m1/s1
InChIKeyPDTUSQQUWNEGEN-PPZCWDAYSA-N
XLogP2.58
TPSA37.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.26
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,7S,8R)-4-(aziridin-1-yl)-2,7-dichloro-5-ethylsulfanyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione?
The IUPAC name of (1S,2R,7S,8R)-4-(aziridin-1-yl)-2,7-dichloro-5-ethylsulfanyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione (CID 10688782) is (1S,2R,7S,8R)-4-(aziridin-1-yl)-2,7-dichloro-5-ethylsulfanyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione.
What is the SMILES notation for (1S,2R,7S,8R)-4-(aziridin-1-yl)-2,7-dichloro-5-ethylsulfanyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione?
The canonical SMILES for (1S,2R,7S,8R)-4-(aziridin-1-yl)-2,7-dichloro-5-ethylsulfanyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione is CCSC1=C(N2CC2)C(=O)[C@]2(Cl)[C@@H]3C=C[C@@H](C3)[C@]2(Cl)C1=O.
What is the InChIKey of (1S,2R,7S,8R)-4-(aziridin-1-yl)-2,7-dichloro-5-ethylsulfanyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione?
The InChIKey is PDTUSQQUWNEGEN-PPZCWDAYSA-N. The full InChI is InChI=1S/C15H15Cl2NO2S/c1-2-21-11-10(18-5-6-18)12(19)14(16)8-3-4-9(7-8)15(14,17)13(11)20/h3-4,8-9H,2,5-7H2,1H3/t8-,9+,14-,15+/m1/s1.
What are the key properties of (1S,2R,7S,8R)-4-(aziridin-1-yl)-2,7-dichloro-5-ethylsulfanyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione?
(1S,2R,7S,8R)-4-(aziridin-1-yl)-2,7-dichloro-5-ethylsulfanyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione has a molecular weight of 344.26 g/mol, XLogP of 2.58, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,7S,8R)-4-(aziridin-1-yl)-2,7-dichloro-5-ethylsulfanyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione is sourced from PubChem (CID 10688782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).