4-(5-fluoro-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)thiane 1,1-dioxide

C12H20FNO2S — CID 115048853

IUPAC4-(5-fluoro-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)thiane 1,1-dioxide
SMILESO=S1(=O)CCC(C2(F)CC3CNCC3C2)CC1
InChIInChI=1S/C12H20FNO2S/c13-12(5-9-7-14-8-10(9)6-12)11-1-3-17(15,16)4-2-11/h9-11,14H,1-8H2
InChIKeyUYIRCUZULXKDGG-UHFFFAOYSA-N
MW261.36 g/mol
LogP1.15
Rot. Bonds1

About 4-(5-fluoro-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)thiane 1,1-dioxide

4-(5-fluoro-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)thiane 1,1-dioxide (PubChem CID 115048853) has the molecular formula C12H20FNO2S and a molecular weight of 261.36 g/mol. Its IUPAC name is 4-(5-fluoro-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)thiane 1,1-dioxide.

Molecular Properties

Compound Name4-(5-fluoro-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)thiane 1,1-dioxide
PubChem CID115048853
Molecular FormulaC12H20FNO2S
Molecular Weight261.36 g/mol
Exact Mass261.12
IUPAC Name4-(5-fluoro-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)thiane 1,1-dioxide
SMILESO=S1(=O)CCC(C2(F)CC3CNCC3C2)CC1
InChIInChI=1S/C12H20FNO2S/c13-12(5-9-7-14-8-10(9)6-12)11-1-3-17(15,16)4-2-11/h9-11,14H,1-8H2
InChIKeyUYIRCUZULXKDGG-UHFFFAOYSA-N
XLogP1.15
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.36
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(5-fluoro-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)thiane 1,1-dioxide?
The IUPAC name of 4-(5-fluoro-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)thiane 1,1-dioxide (CID 115048853) is 4-(5-fluoro-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)thiane 1,1-dioxide.
What is the SMILES notation for 4-(5-fluoro-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)thiane 1,1-dioxide?
The canonical SMILES for 4-(5-fluoro-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)thiane 1,1-dioxide is O=S1(=O)CCC(C2(F)CC3CNCC3C2)CC1.
What is the InChIKey of 4-(5-fluoro-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)thiane 1,1-dioxide?
The InChIKey is UYIRCUZULXKDGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20FNO2S/c13-12(5-9-7-14-8-10(9)6-12)11-1-3-17(15,16)4-2-11/h9-11,14H,1-8H2.
What are the key properties of 4-(5-fluoro-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)thiane 1,1-dioxide?
4-(5-fluoro-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)thiane 1,1-dioxide has a molecular weight of 261.36 g/mol, XLogP of 1.15, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-fluoro-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)thiane 1,1-dioxide is sourced from PubChem (CID 115048853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).