(1S,2R,7S,8R)-4,5-bis(methylsulfanyl)-2-(nitromethyl)tricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione

C14H15NO4S2 — CID 15316292

IUPAC(1S,2R,7S,8R)-4,5-bis(methylsulfanyl)-2-(nitromethyl)tricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
SMILESCSC1=C(SC)C(=O)[C@]2(C[N+](=O)[O-])[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O
InChIInChI=1S/C14H15NO4S2/c1-20-11-10(16)9-7-3-4-8(5-7)14(9,6-15(18)19)13(17)12(11)21-2/h3-4,7-9H,5-6H2,1-2H3/t7-,8+,9+,14+/m0/s1
InChIKeyGLTWPKOCVJKGAO-FSEIGPPCSA-N
MW325.41 g/mol
LogP2.16
Rot. Bonds4

About (1S,2R,7S,8R)-4,5-bis(methylsulfanyl)-2-(nitromethyl)tricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione

(1S,2R,7S,8R)-4,5-bis(methylsulfanyl)-2-(nitromethyl)tricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione (PubChem CID 15316292) has the molecular formula C14H15NO4S2 and a molecular weight of 325.41 g/mol. Its IUPAC name is (1S,2R,7S,8R)-4,5-bis(methylsulfanyl)-2-(nitromethyl)tricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione.

Molecular Properties

Compound Name(1S,2R,7S,8R)-4,5-bis(methylsulfanyl)-2-(nitromethyl)tricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
PubChem CID15316292
Molecular FormulaC14H15NO4S2
Molecular Weight325.41 g/mol
Exact Mass325.04
IUPAC Name(1S,2R,7S,8R)-4,5-bis(methylsulfanyl)-2-(nitromethyl)tricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
SMILESCSC1=C(SC)C(=O)[C@]2(C[N+](=O)[O-])[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O
InChIInChI=1S/C14H15NO4S2/c1-20-11-10(16)9-7-3-4-8(5-7)14(9,6-15(18)19)13(17)12(11)21-2/h3-4,7-9H,5-6H2,1-2H3/t7-,8+,9+,14+/m0/s1
InChIKeyGLTWPKOCVJKGAO-FSEIGPPCSA-N
XLogP2.16
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,7S,8R)-4,5-bis(methylsulfanyl)-2-(nitromethyl)tricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione?
The IUPAC name of (1S,2R,7S,8R)-4,5-bis(methylsulfanyl)-2-(nitromethyl)tricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione (CID 15316292) is (1S,2R,7S,8R)-4,5-bis(methylsulfanyl)-2-(nitromethyl)tricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione.
What is the SMILES notation for (1S,2R,7S,8R)-4,5-bis(methylsulfanyl)-2-(nitromethyl)tricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione?
The canonical SMILES for (1S,2R,7S,8R)-4,5-bis(methylsulfanyl)-2-(nitromethyl)tricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione is CSC1=C(SC)C(=O)[C@]2(C[N+](=O)[O-])[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O.
What is the InChIKey of (1S,2R,7S,8R)-4,5-bis(methylsulfanyl)-2-(nitromethyl)tricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione?
The InChIKey is GLTWPKOCVJKGAO-FSEIGPPCSA-N. The full InChI is InChI=1S/C14H15NO4S2/c1-20-11-10(16)9-7-3-4-8(5-7)14(9,6-15(18)19)13(17)12(11)21-2/h3-4,7-9H,5-6H2,1-2H3/t7-,8+,9+,14+/m0/s1.
What are the key properties of (1S,2R,7S,8R)-4,5-bis(methylsulfanyl)-2-(nitromethyl)tricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione?
(1S,2R,7S,8R)-4,5-bis(methylsulfanyl)-2-(nitromethyl)tricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione has a molecular weight of 325.41 g/mol, XLogP of 2.16, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,7S,8R)-4,5-bis(methylsulfanyl)-2-(nitromethyl)tricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione is sourced from PubChem (CID 15316292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).