2-[9'-(trifluoromethyl)spiro[1,3-dithiolane-2,5'-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene]-7'-yl]acetic acid

C12H11F3N2O2S2 — CID 134262959

IUPAC2-[9'-(trifluoromethyl)spiro[1,3-dithiolane-2,5'-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene]-7'-yl]acetic acid
SMILESO=C(O)Cn1nc(C(F)(F)F)c2c1C1(SCCS1)C1CC21
InChIInChI=1S/C12H11F3N2O2S2/c13-12(14,15)9-8-5-3-6(5)11(20-1-2-21-11)10(8)17(16-9)4-7(18)19/h5-6H,1-4H2,(H,18,19)
InChIKeyORSDYEQOZVGXJE-UHFFFAOYSA-N
MW336.36 g/mol
LogP2.74
Rot. Bonds2

About 2-[9'-(trifluoromethyl)spiro[1,3-dithiolane-2,5'-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene]-7'-yl]acetic acid

2-[9'-(trifluoromethyl)spiro[1,3-dithiolane-2,5'-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene]-7'-yl]acetic acid (PubChem CID 134262959) has the molecular formula C12H11F3N2O2S2 and a molecular weight of 336.36 g/mol. Its IUPAC name is 2-[9'-(trifluoromethyl)spiro[1,3-dithiolane-2,5'-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene]-7'-yl]acetic acid.

Molecular Properties

Compound Name2-[9'-(trifluoromethyl)spiro[1,3-dithiolane-2,5'-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene]-7'-yl]acetic acid
PubChem CID134262959
Molecular FormulaC12H11F3N2O2S2
Molecular Weight336.36 g/mol
Exact Mass336.02
IUPAC Name2-[9'-(trifluoromethyl)spiro[1,3-dithiolane-2,5'-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene]-7'-yl]acetic acid
SMILESO=C(O)Cn1nc(C(F)(F)F)c2c1C1(SCCS1)C1CC21
InChIInChI=1S/C12H11F3N2O2S2/c13-12(14,15)9-8-5-3-6(5)11(20-1-2-21-11)10(8)17(16-9)4-7(18)19/h5-6H,1-4H2,(H,18,19)
InChIKeyORSDYEQOZVGXJE-UHFFFAOYSA-N
XLogP2.74
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.36
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[9'-(trifluoromethyl)spiro[1,3-dithiolane-2,5'-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene]-7'-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[9'-(trifluoromethyl)spiro[1,3-dithiolane-2,5'-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene]-7'-yl]acetic acid?
The IUPAC name of 2-[9'-(trifluoromethyl)spiro[1,3-dithiolane-2,5'-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene]-7'-yl]acetic acid (CID 134262959) is 2-[9'-(trifluoromethyl)spiro[1,3-dithiolane-2,5'-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene]-7'-yl]acetic acid.
What is the SMILES notation for 2-[9'-(trifluoromethyl)spiro[1,3-dithiolane-2,5'-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene]-7'-yl]acetic acid?
The canonical SMILES for 2-[9'-(trifluoromethyl)spiro[1,3-dithiolane-2,5'-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene]-7'-yl]acetic acid is O=C(O)Cn1nc(C(F)(F)F)c2c1C1(SCCS1)C1CC21.
What is the InChIKey of 2-[9'-(trifluoromethyl)spiro[1,3-dithiolane-2,5'-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene]-7'-yl]acetic acid?
The InChIKey is ORSDYEQOZVGXJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N2O2S2/c13-12(14,15)9-8-5-3-6(5)11(20-1-2-21-11)10(8)17(16-9)4-7(18)19/h5-6H,1-4H2,(H,18,19).
What are the key properties of 2-[9'-(trifluoromethyl)spiro[1,3-dithiolane-2,5'-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene]-7'-yl]acetic acid?
2-[9'-(trifluoromethyl)spiro[1,3-dithiolane-2,5'-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene]-7'-yl]acetic acid has a molecular weight of 336.36 g/mol, XLogP of 2.74, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9'-(trifluoromethyl)spiro[1,3-dithiolane-2,5'-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene]-7'-yl]acetic acid is sourced from PubChem (CID 134262959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).