(3aR,4S,6aS)-5-(cyclopropylmethylsulfonyl)-4-phenyl-2-(thian-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole

C21H30N2O2S2 — CID 171387617

IUPAC(3aR,4S,6aS)-5-(cyclopropylmethylsulfonyl)-4-phenyl-2-(thian-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESO=S(=O)(CC1CC1)N1C[C@@H]2CN(C3CCSCC3)C[C@@H]2[C@H]1c1ccccc1
InChIInChI=1S/C21H30N2O2S2/c24-27(25,15-16-6-7-16)23-13-18-12-22(19-8-10-26-11-9-19)14-20(18)21(23)17-4-2-1-3-5-17/h1-5,16,18-21H,6-15H2/t18-,20-,21+/m0/s1
InChIKeyPTKFFBHDAPVUGM-SESVDKBCSA-N
MW406.62 g/mol
LogP3.23
Rot. Bonds5

About (3aR,4S,6aS)-5-(cyclopropylmethylsulfonyl)-4-phenyl-2-(thian-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole

(3aR,4S,6aS)-5-(cyclopropylmethylsulfonyl)-4-phenyl-2-(thian-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole (PubChem CID 171387617) has the molecular formula C21H30N2O2S2 and a molecular weight of 406.62 g/mol. Its IUPAC name is (3aR,4S,6aS)-5-(cyclopropylmethylsulfonyl)-4-phenyl-2-(thian-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name(3aR,4S,6aS)-5-(cyclopropylmethylsulfonyl)-4-phenyl-2-(thian-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
PubChem CID171387617
Molecular FormulaC21H30N2O2S2
Molecular Weight406.62 g/mol
Exact Mass406.17
IUPAC Name(3aR,4S,6aS)-5-(cyclopropylmethylsulfonyl)-4-phenyl-2-(thian-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESO=S(=O)(CC1CC1)N1C[C@@H]2CN(C3CCSCC3)C[C@@H]2[C@H]1c1ccccc1
InChIInChI=1S/C21H30N2O2S2/c24-27(25,15-16-6-7-16)23-13-18-12-22(19-8-10-26-11-9-19)14-20(18)21(23)17-4-2-1-3-5-17/h1-5,16,18-21H,6-15H2/t18-,20-,21+/m0/s1
InChIKeyPTKFFBHDAPVUGM-SESVDKBCSA-N
XLogP3.23
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.62
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3aR,4S,6aS)-5-(cyclopropylmethylsulfonyl)-4-phenyl-2-(thian-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,4S,6aS)-5-(cyclopropylmethylsulfonyl)-4-phenyl-2-(thian-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The IUPAC name of (3aR,4S,6aS)-5-(cyclopropylmethylsulfonyl)-4-phenyl-2-(thian-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole (CID 171387617) is (3aR,4S,6aS)-5-(cyclopropylmethylsulfonyl)-4-phenyl-2-(thian-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole.
What is the SMILES notation for (3aR,4S,6aS)-5-(cyclopropylmethylsulfonyl)-4-phenyl-2-(thian-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The canonical SMILES for (3aR,4S,6aS)-5-(cyclopropylmethylsulfonyl)-4-phenyl-2-(thian-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole is O=S(=O)(CC1CC1)N1C[C@@H]2CN(C3CCSCC3)C[C@@H]2[C@H]1c1ccccc1.
What is the InChIKey of (3aR,4S,6aS)-5-(cyclopropylmethylsulfonyl)-4-phenyl-2-(thian-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The InChIKey is PTKFFBHDAPVUGM-SESVDKBCSA-N. The full InChI is InChI=1S/C21H30N2O2S2/c24-27(25,15-16-6-7-16)23-13-18-12-22(19-8-10-26-11-9-19)14-20(18)21(23)17-4-2-1-3-5-17/h1-5,16,18-21H,6-15H2/t18-,20-,21+/m0/s1.
What are the key properties of (3aR,4S,6aS)-5-(cyclopropylmethylsulfonyl)-4-phenyl-2-(thian-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
(3aR,4S,6aS)-5-(cyclopropylmethylsulfonyl)-4-phenyl-2-(thian-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole has a molecular weight of 406.62 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,6aS)-5-(cyclopropylmethylsulfonyl)-4-phenyl-2-(thian-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 171387617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).