4-(3-methylbut-3-enylsulfanyl)-3-[2-nitro-4-(trifluoromethyl)benzoyl]bicyclo[3.2.1]oct-3-en-2-one

C21H20F3NO4S — CID 139763671

IUPAC4-(3-methylbut-3-enylsulfanyl)-3-[2-nitro-4-(trifluoromethyl)benzoyl]bicyclo[3.2.1]oct-3-en-2-one
SMILESC=C(C)CCSC1=C(C(=O)c2ccc(C(F)(F)F)cc2[N+](=O)[O-])C(=O)C2CCC1C2
InChIInChI=1S/C21H20F3NO4S/c1-11(2)7-8-30-20-13-4-3-12(9-13)18(26)17(20)19(27)15-6-5-14(21(22,23)24)10-16(15)25(28)29/h5-6,10,12-13H,1,3-4,7-9H2,2H3
InChIKeyWIWQUNOWHNDMIG-UHFFFAOYSA-N
MW439.46 g/mol
LogP5.75
Rot. Bonds7

About 4-(3-methylbut-3-enylsulfanyl)-3-[2-nitro-4-(trifluoromethyl)benzoyl]bicyclo[3.2.1]oct-3-en-2-one

4-(3-methylbut-3-enylsulfanyl)-3-[2-nitro-4-(trifluoromethyl)benzoyl]bicyclo[3.2.1]oct-3-en-2-one (PubChem CID 139763671) has the molecular formula C21H20F3NO4S and a molecular weight of 439.46 g/mol. Its IUPAC name is 4-(3-methylbut-3-enylsulfanyl)-3-[2-nitro-4-(trifluoromethyl)benzoyl]bicyclo[3.2.1]oct-3-en-2-one.

Molecular Properties

Compound Name4-(3-methylbut-3-enylsulfanyl)-3-[2-nitro-4-(trifluoromethyl)benzoyl]bicyclo[3.2.1]oct-3-en-2-one
PubChem CID139763671
Molecular FormulaC21H20F3NO4S
Molecular Weight439.46 g/mol
Exact Mass439.11
IUPAC Name4-(3-methylbut-3-enylsulfanyl)-3-[2-nitro-4-(trifluoromethyl)benzoyl]bicyclo[3.2.1]oct-3-en-2-one
SMILESC=C(C)CCSC1=C(C(=O)c2ccc(C(F)(F)F)cc2[N+](=O)[O-])C(=O)C2CCC1C2
InChIInChI=1S/C21H20F3NO4S/c1-11(2)7-8-30-20-13-4-3-12(9-13)18(26)17(20)19(27)15-6-5-14(21(22,23)24)10-16(15)25(28)29/h5-6,10,12-13H,1,3-4,7-9H2,2H3
InChIKeyWIWQUNOWHNDMIG-UHFFFAOYSA-N
XLogP5.75
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.46
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', '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 4-(3-methylbut-3-enylsulfanyl)-3-[2-nitro-4-(trifluoromethyl)benzoyl]bicyclo[3.2.1]oct-3-en-2-one?
The IUPAC name of 4-(3-methylbut-3-enylsulfanyl)-3-[2-nitro-4-(trifluoromethyl)benzoyl]bicyclo[3.2.1]oct-3-en-2-one (CID 139763671) is 4-(3-methylbut-3-enylsulfanyl)-3-[2-nitro-4-(trifluoromethyl)benzoyl]bicyclo[3.2.1]oct-3-en-2-one.
What is the SMILES notation for 4-(3-methylbut-3-enylsulfanyl)-3-[2-nitro-4-(trifluoromethyl)benzoyl]bicyclo[3.2.1]oct-3-en-2-one?
The canonical SMILES for 4-(3-methylbut-3-enylsulfanyl)-3-[2-nitro-4-(trifluoromethyl)benzoyl]bicyclo[3.2.1]oct-3-en-2-one is C=C(C)CCSC1=C(C(=O)c2ccc(C(F)(F)F)cc2[N+](=O)[O-])C(=O)C2CCC1C2.
What is the InChIKey of 4-(3-methylbut-3-enylsulfanyl)-3-[2-nitro-4-(trifluoromethyl)benzoyl]bicyclo[3.2.1]oct-3-en-2-one?
The InChIKey is WIWQUNOWHNDMIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3NO4S/c1-11(2)7-8-30-20-13-4-3-12(9-13)18(26)17(20)19(27)15-6-5-14(21(22,23)24)10-16(15)25(28)29/h5-6,10,12-13H,1,3-4,7-9H2,2H3.
What are the key properties of 4-(3-methylbut-3-enylsulfanyl)-3-[2-nitro-4-(trifluoromethyl)benzoyl]bicyclo[3.2.1]oct-3-en-2-one?
4-(3-methylbut-3-enylsulfanyl)-3-[2-nitro-4-(trifluoromethyl)benzoyl]bicyclo[3.2.1]oct-3-en-2-one has a molecular weight of 439.46 g/mol, XLogP of 5.75, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylbut-3-enylsulfanyl)-3-[2-nitro-4-(trifluoromethyl)benzoyl]bicyclo[3.2.1]oct-3-en-2-one is sourced from PubChem (CID 139763671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).