(3aR,7aS)-2-butylsulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine

C12H24N2O2S — CID 43598598

IUPAC(3aR,7aS)-2-butylsulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine
SMILESCCCCS(=O)(=O)N1C[C@H]2CCC(N)C[C@H]2C1
InChIInChI=1S/C12H24N2O2S/c1-2-3-6-17(15,16)14-8-10-4-5-12(13)7-11(10)9-14/h10-12H,2-9,13H2,1H3/t10-,11+,12?/m1/s1
InChIKeyNTNUOIWRWOCOHR-UBNQGINQSA-N
MW260.40 g/mol
LogP1.18
Rot. Bonds4

About (3aR,7aS)-2-butylsulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine

(3aR,7aS)-2-butylsulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine (PubChem CID 43598598) has the molecular formula C12H24N2O2S and a molecular weight of 260.40 g/mol. Its IUPAC name is (3aR,7aS)-2-butylsulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine.

Molecular Properties

Compound Name(3aR,7aS)-2-butylsulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine
PubChem CID43598598
Molecular FormulaC12H24N2O2S
Molecular Weight260.40 g/mol
Exact Mass260.16
IUPAC Name(3aR,7aS)-2-butylsulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine
SMILESCCCCS(=O)(=O)N1C[C@H]2CCC(N)C[C@H]2C1
InChIInChI=1S/C12H24N2O2S/c1-2-3-6-17(15,16)14-8-10-4-5-12(13)7-11(10)9-14/h10-12H,2-9,13H2,1H3/t10-,11+,12?/m1/s1
InChIKeyNTNUOIWRWOCOHR-UBNQGINQSA-N
XLogP1.18
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.40
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-2-butylsulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine?
The IUPAC name of (3aR,7aS)-2-butylsulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine (CID 43598598) is (3aR,7aS)-2-butylsulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine.
What is the SMILES notation for (3aR,7aS)-2-butylsulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine?
The canonical SMILES for (3aR,7aS)-2-butylsulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine is CCCCS(=O)(=O)N1C[C@H]2CCC(N)C[C@H]2C1.
What is the InChIKey of (3aR,7aS)-2-butylsulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine?
The InChIKey is NTNUOIWRWOCOHR-UBNQGINQSA-N. The full InChI is InChI=1S/C12H24N2O2S/c1-2-3-6-17(15,16)14-8-10-4-5-12(13)7-11(10)9-14/h10-12H,2-9,13H2,1H3/t10-,11+,12?/m1/s1.
What are the key properties of (3aR,7aS)-2-butylsulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine?
(3aR,7aS)-2-butylsulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine has a molecular weight of 260.40 g/mol, XLogP of 1.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-2-butylsulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine is sourced from PubChem (CID 43598598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).