(3aR,6aR)-5-benzyl-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrole 1,1-dioxide

C13H17NO2S — CID 53497340

IUPAC(3aR,6aR)-5-benzyl-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrole 1,1-dioxide
SMILESO=S1(=O)CC[C@@H]2CN(Cc3ccccc3)C[C@@H]21
InChIInChI=1S/C13H17NO2S/c15-17(16)7-6-12-9-14(10-13(12)17)8-11-4-2-1-3-5-11/h1-5,12-13H,6-10H2/t12-,13+/m1/s1
InChIKeyVOUOUAFQWDNCSC-OLZOCXBDSA-N
MW251.35 g/mol
LogP1.31
Rot. Bonds2

About (3aR,6aR)-5-benzyl-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrole 1,1-dioxide

(3aR,6aR)-5-benzyl-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrole 1,1-dioxide (PubChem CID 53497340) has the molecular formula C13H17NO2S and a molecular weight of 251.35 g/mol. Its IUPAC name is (3aR,6aR)-5-benzyl-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrole 1,1-dioxide.

Molecular Properties

Compound Name(3aR,6aR)-5-benzyl-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrole 1,1-dioxide
PubChem CID53497340
Molecular FormulaC13H17NO2S
Molecular Weight251.35 g/mol
Exact Mass251.10
IUPAC Name(3aR,6aR)-5-benzyl-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrole 1,1-dioxide
SMILESO=S1(=O)CC[C@@H]2CN(Cc3ccccc3)C[C@@H]21
InChIInChI=1S/C13H17NO2S/c15-17(16)7-6-12-9-14(10-13(12)17)8-11-4-2-1-3-5-11/h1-5,12-13H,6-10H2/t12-,13+/m1/s1
InChIKeyVOUOUAFQWDNCSC-OLZOCXBDSA-N
XLogP1.31
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3aS,6aS)-5-(9H-fluoren-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrole 1,1-dioxide
CID 157019842
3-benzyl-3-azabicyclo[3.2.0]heptane
CID 70581599
(3aS,6aS)-5-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrole 1,1-dioxide
CID 162631030
(1S,5S)-7-benzyl-2,2-dioxo-2λ6-thia-7-azabicyclo[3.3.1]nonan-9-one
CID 98120616
(1S,5S)-3-benzyl-3-azabicyclo[3.1.0]hexane
CID 98048046
7-benzyl-3,3-dioxo-3λ6-thia-7-azabicyclo[3.3.1]nonan-9-ol
CID 58414535
7-benzyl-3,3-dioxo-3λ6-thia-7-azabicyclo[3.3.1]nonan-9-amine
CID 122235336
(1S,5S)-3-benzyl-3-azabicyclo[3.2.1]octan-8-ol
CID 24823154
[(4R,4aR,7aR)-6-benzyl-1,1-dioxo-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrol-4-yl]-morpholin-4-ylmethanone
CID 125236059
(1S,5S)-3-benzyl-3-azabicyclo[3.1.1]heptane-6-carboxylic acid
CID 98105075
(3aS,6aR)-5-benzyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-2-ium
CID 51614151
(1R,5R)-7-benzyl-3-oxa-7-azabicyclo[3.3.1]nonane-9-carboxylic acid
CID 98126066

Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-5-benzyl-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrole 1,1-dioxide?
The IUPAC name of (3aR,6aR)-5-benzyl-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrole 1,1-dioxide (CID 53497340) is (3aR,6aR)-5-benzyl-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrole 1,1-dioxide.
What is the SMILES notation for (3aR,6aR)-5-benzyl-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrole 1,1-dioxide?
The canonical SMILES for (3aR,6aR)-5-benzyl-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrole 1,1-dioxide is O=S1(=O)CC[C@@H]2CN(Cc3ccccc3)C[C@@H]21.
What is the InChIKey of (3aR,6aR)-5-benzyl-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrole 1,1-dioxide?
The InChIKey is VOUOUAFQWDNCSC-OLZOCXBDSA-N. The full InChI is InChI=1S/C13H17NO2S/c15-17(16)7-6-12-9-14(10-13(12)17)8-11-4-2-1-3-5-11/h1-5,12-13H,6-10H2/t12-,13+/m1/s1.
What are the key properties of (3aR,6aR)-5-benzyl-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrole 1,1-dioxide?
(3aR,6aR)-5-benzyl-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrole 1,1-dioxide has a molecular weight of 251.35 g/mol, XLogP of 1.31, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-5-benzyl-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrole 1,1-dioxide is sourced from PubChem (CID 53497340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).