(3S,3aS,6aS)-3-[(2-fluorophenoxy)methyl]-5-(thian-4-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole

C18H24FNO2S — CID 97487199

IUPAC(3S,3aS,6aS)-3-[(2-fluorophenoxy)methyl]-5-(thian-4-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole
SMILESFc1ccccc1OC[C@@H]1CO[C@@H]2CN(C3CCSCC3)C[C@H]12
InChIInChI=1S/C18H24FNO2S/c19-16-3-1-2-4-17(16)21-11-13-12-22-18-10-20(9-15(13)18)14-5-7-23-8-6-14/h1-4,13-15,18H,5-12H2/t13-,15-,18-/m1/s1
InChIKeyUKABCXBFRKADFK-DDUZABMNSA-N
MW337.46 g/mol
LogP3.05
Rot. Bonds4

About (3S,3aS,6aS)-3-[(2-fluorophenoxy)methyl]-5-(thian-4-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole

(3S,3aS,6aS)-3-[(2-fluorophenoxy)methyl]-5-(thian-4-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole (PubChem CID 97487199) has the molecular formula C18H24FNO2S and a molecular weight of 337.46 g/mol. Its IUPAC name is (3S,3aS,6aS)-3-[(2-fluorophenoxy)methyl]-5-(thian-4-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole.

Molecular Properties

Compound Name(3S,3aS,6aS)-3-[(2-fluorophenoxy)methyl]-5-(thian-4-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole
PubChem CID97487199
Molecular FormulaC18H24FNO2S
Molecular Weight337.46 g/mol
Exact Mass337.15
IUPAC Name(3S,3aS,6aS)-3-[(2-fluorophenoxy)methyl]-5-(thian-4-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole
SMILESFc1ccccc1OC[C@@H]1CO[C@@H]2CN(C3CCSCC3)C[C@H]12
InChIInChI=1S/C18H24FNO2S/c19-16-3-1-2-4-17(16)21-11-13-12-22-18-10-20(9-15(13)18)14-5-7-23-8-6-14/h1-4,13-15,18H,5-12H2/t13-,15-,18-/m1/s1
InChIKeyUKABCXBFRKADFK-DDUZABMNSA-N
XLogP3.05
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.46
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3S,3aS,6aS)-3-[(2-fluorophenoxy)methyl]-5-(thian-4-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6aS)-3-[(2-fluorophenoxy)methyl]-5-(thian-4-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole?
The IUPAC name of (3S,3aS,6aS)-3-[(2-fluorophenoxy)methyl]-5-(thian-4-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole (CID 97487199) is (3S,3aS,6aS)-3-[(2-fluorophenoxy)methyl]-5-(thian-4-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole.
What is the SMILES notation for (3S,3aS,6aS)-3-[(2-fluorophenoxy)methyl]-5-(thian-4-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole?
The canonical SMILES for (3S,3aS,6aS)-3-[(2-fluorophenoxy)methyl]-5-(thian-4-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole is Fc1ccccc1OC[C@@H]1CO[C@@H]2CN(C3CCSCC3)C[C@H]12.
What is the InChIKey of (3S,3aS,6aS)-3-[(2-fluorophenoxy)methyl]-5-(thian-4-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole?
The InChIKey is UKABCXBFRKADFK-DDUZABMNSA-N. The full InChI is InChI=1S/C18H24FNO2S/c19-16-3-1-2-4-17(16)21-11-13-12-22-18-10-20(9-15(13)18)14-5-7-23-8-6-14/h1-4,13-15,18H,5-12H2/t13-,15-,18-/m1/s1.
What are the key properties of (3S,3aS,6aS)-3-[(2-fluorophenoxy)methyl]-5-(thian-4-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole?
(3S,3aS,6aS)-3-[(2-fluorophenoxy)methyl]-5-(thian-4-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole has a molecular weight of 337.46 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,6aS)-3-[(2-fluorophenoxy)methyl]-5-(thian-4-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole is sourced from PubChem (CID 97487199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).