(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-(4-methylsulfanylphenyl)methanone

C16H22N2OS — CID 79217560

IUPAC(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-(4-methylsulfanylphenyl)methanone
SMILESCSc1ccc(C(=O)N2CC3CNCC3C2(C)C)cc1
InChIInChI=1S/C16H22N2OS/c1-16(2)14-9-17-8-12(14)10-18(16)15(19)11-4-6-13(20-3)7-5-11/h4-7,12,14,17H,8-10H2,1-3H3
InChIKeyWRAHHZCNCALWNM-UHFFFAOYSA-N
MW290.43 g/mol
LogP2.48
Rot. Bonds2

About (4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-(4-methylsulfanylphenyl)methanone

(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-(4-methylsulfanylphenyl)methanone (PubChem CID 79217560) has the molecular formula C16H22N2OS and a molecular weight of 290.43 g/mol. Its IUPAC name is (4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-(4-methylsulfanylphenyl)methanone.

Molecular Properties

Compound Name(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-(4-methylsulfanylphenyl)methanone
PubChem CID79217560
Molecular FormulaC16H22N2OS
Molecular Weight290.43 g/mol
Exact Mass290.15
IUPAC Name(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-(4-methylsulfanylphenyl)methanone
SMILESCSc1ccc(C(=O)N2CC3CNCC3C2(C)C)cc1
InChIInChI=1S/C16H22N2OS/c1-16(2)14-9-17-8-12(14)10-18(16)15(19)11-4-6-13(20-3)7-5-11/h4-7,12,14,17H,8-10H2,1-3H3
InChIKeyWRAHHZCNCALWNM-UHFFFAOYSA-N
XLogP2.48
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-(4-methylsulfanylphenyl)methanone?
The IUPAC name of (4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-(4-methylsulfanylphenyl)methanone (CID 79217560) is (4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-(4-methylsulfanylphenyl)methanone.
What is the SMILES notation for (4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-(4-methylsulfanylphenyl)methanone?
The canonical SMILES for (4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-(4-methylsulfanylphenyl)methanone is CSc1ccc(C(=O)N2CC3CNCC3C2(C)C)cc1.
What is the InChIKey of (4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-(4-methylsulfanylphenyl)methanone?
The InChIKey is WRAHHZCNCALWNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2OS/c1-16(2)14-9-17-8-12(14)10-18(16)15(19)11-4-6-13(20-3)7-5-11/h4-7,12,14,17H,8-10H2,1-3H3.
What are the key properties of (4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-(4-methylsulfanylphenyl)methanone?
(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-(4-methylsulfanylphenyl)methanone has a molecular weight of 290.43 g/mol, XLogP of 2.48, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-(4-methylsulfanylphenyl)methanone is sourced from PubChem (CID 79217560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).