4-[3-sulfanyl-3-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]pyrrolidin-2-one

C12H12F3NOS — CID 161499982

IUPAC4-[3-sulfanyl-3-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]pyrrolidin-2-one
SMILESO=C1CC(C2=CC(S)(C(F)(F)F)C=CC=C2)CN1
InChIInChI=1S/C12H12F3NOS/c13-12(14,15)11(18)4-2-1-3-8(6-11)9-5-10(17)16-7-9/h1-4,6,9,18H,5,7H2,(H,16,17)
InChIKeyWGSBJFIKHUOYQO-UHFFFAOYSA-N
MW275.30 g/mol
LogP2.41
Rot. Bonds1

About 4-[3-sulfanyl-3-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]pyrrolidin-2-one

4-[3-sulfanyl-3-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]pyrrolidin-2-one (PubChem CID 161499982) has the molecular formula C12H12F3NOS and a molecular weight of 275.30 g/mol. Its IUPAC name is 4-[3-sulfanyl-3-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-[3-sulfanyl-3-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]pyrrolidin-2-one
PubChem CID161499982
Molecular FormulaC12H12F3NOS
Molecular Weight275.30 g/mol
Exact Mass275.06
IUPAC Name4-[3-sulfanyl-3-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]pyrrolidin-2-one
SMILESO=C1CC(C2=CC(S)(C(F)(F)F)C=CC=C2)CN1
InChIInChI=1S/C12H12F3NOS/c13-12(14,15)11(18)4-2-1-3-8(6-11)9-5-10(17)16-7-9/h1-4,6,9,18H,5,7H2,(H,16,17)
InChIKeyWGSBJFIKHUOYQO-UHFFFAOYSA-N
XLogP2.41
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-sulfanyl-3-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]pyrrolidin-2-one?
The IUPAC name of 4-[3-sulfanyl-3-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]pyrrolidin-2-one (CID 161499982) is 4-[3-sulfanyl-3-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]pyrrolidin-2-one.
What is the SMILES notation for 4-[3-sulfanyl-3-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]pyrrolidin-2-one?
The canonical SMILES for 4-[3-sulfanyl-3-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]pyrrolidin-2-one is O=C1CC(C2=CC(S)(C(F)(F)F)C=CC=C2)CN1.
What is the InChIKey of 4-[3-sulfanyl-3-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]pyrrolidin-2-one?
The InChIKey is WGSBJFIKHUOYQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NOS/c13-12(14,15)11(18)4-2-1-3-8(6-11)9-5-10(17)16-7-9/h1-4,6,9,18H,5,7H2,(H,16,17).
What are the key properties of 4-[3-sulfanyl-3-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]pyrrolidin-2-one?
4-[3-sulfanyl-3-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]pyrrolidin-2-one has a molecular weight of 275.30 g/mol, XLogP of 2.41, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-sulfanyl-3-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]pyrrolidin-2-one is sourced from PubChem (CID 161499982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).