(4aR,7aR)-6-(4-chloro-3-fluorophenyl)-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole 1,1-dioxide

C13H15ClFNO2S — CID 176551664

IUPAC(4aR,7aR)-6-(4-chloro-3-fluorophenyl)-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole 1,1-dioxide
SMILESO=S1(=O)CCC[C@@H]2CN(c3ccc(Cl)c(F)c3)C[C@@H]21
InChIInChI=1S/C13H15ClFNO2S/c14-11-4-3-10(6-12(11)15)16-7-9-2-1-5-19(17,18)13(9)8-16/h3-4,6,9,13H,1-2,5,7-8H2/t9-,13+/m1/s1
InChIKeyYAGRNSQHJVJBTO-RNCFNFMXSA-N
MW303.79 g/mol
LogP2.49
Rot. Bonds1

About (4aR,7aR)-6-(4-chloro-3-fluorophenyl)-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole 1,1-dioxide

(4aR,7aR)-6-(4-chloro-3-fluorophenyl)-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole 1,1-dioxide (PubChem CID 176551664) has the molecular formula C13H15ClFNO2S and a molecular weight of 303.79 g/mol. Its IUPAC name is (4aR,7aR)-6-(4-chloro-3-fluorophenyl)-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole 1,1-dioxide.

Molecular Properties

Compound Name(4aR,7aR)-6-(4-chloro-3-fluorophenyl)-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole 1,1-dioxide
PubChem CID176551664
Molecular FormulaC13H15ClFNO2S
Molecular Weight303.79 g/mol
Exact Mass303.05
IUPAC Name(4aR,7aR)-6-(4-chloro-3-fluorophenyl)-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole 1,1-dioxide
SMILESO=S1(=O)CCC[C@@H]2CN(c3ccc(Cl)c(F)c3)C[C@@H]21
InChIInChI=1S/C13H15ClFNO2S/c14-11-4-3-10(6-12(11)15)16-7-9-2-1-5-19(17,18)13(9)8-16/h3-4,6,9,13H,1-2,5,7-8H2/t9-,13+/m1/s1
InChIKeyYAGRNSQHJVJBTO-RNCFNFMXSA-N
XLogP2.49
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.79
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4aR,7aR)-6-(4-chloro-3-fluorophenyl)-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole 1,1-dioxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,7aR)-6-(4-chloro-3-fluorophenyl)-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole 1,1-dioxide?
The IUPAC name of (4aR,7aR)-6-(4-chloro-3-fluorophenyl)-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole 1,1-dioxide (CID 176551664) is (4aR,7aR)-6-(4-chloro-3-fluorophenyl)-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole 1,1-dioxide.
What is the SMILES notation for (4aR,7aR)-6-(4-chloro-3-fluorophenyl)-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole 1,1-dioxide?
The canonical SMILES for (4aR,7aR)-6-(4-chloro-3-fluorophenyl)-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole 1,1-dioxide is O=S1(=O)CCC[C@@H]2CN(c3ccc(Cl)c(F)c3)C[C@@H]21.
What is the InChIKey of (4aR,7aR)-6-(4-chloro-3-fluorophenyl)-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole 1,1-dioxide?
The InChIKey is YAGRNSQHJVJBTO-RNCFNFMXSA-N. The full InChI is InChI=1S/C13H15ClFNO2S/c14-11-4-3-10(6-12(11)15)16-7-9-2-1-5-19(17,18)13(9)8-16/h3-4,6,9,13H,1-2,5,7-8H2/t9-,13+/m1/s1.
What are the key properties of (4aR,7aR)-6-(4-chloro-3-fluorophenyl)-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole 1,1-dioxide?
(4aR,7aR)-6-(4-chloro-3-fluorophenyl)-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole 1,1-dioxide has a molecular weight of 303.79 g/mol, XLogP of 2.49, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aR)-6-(4-chloro-3-fluorophenyl)-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole 1,1-dioxide is sourced from PubChem (CID 176551664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).