[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[4-(2-hydroxyethylsulfanyl)phenyl]methanone

C18H23NO2S — CID 91791890

IUPAC[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[4-(2-hydroxyethylsulfanyl)phenyl]methanone
SMILESCC1=CC[C@@H]2CN(C(=O)c3ccc(SCCO)cc3)C[C@@H]2C1
InChIInChI=1S/C18H23NO2S/c1-13-2-3-15-11-19(12-16(15)10-13)18(21)14-4-6-17(7-5-14)22-9-8-20/h2,4-7,15-16,20H,3,8-12H2,1H3/t15-,16+/m1/s1
InChIKeySIYIWLMAFJZPHG-CVEARBPZSA-N
MW317.45 g/mol
LogP3.20
Rot. Bonds4

About [(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[4-(2-hydroxyethylsulfanyl)phenyl]methanone

[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[4-(2-hydroxyethylsulfanyl)phenyl]methanone (PubChem CID 91791890) has the molecular formula C18H23NO2S and a molecular weight of 317.45 g/mol. Its IUPAC name is [(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[4-(2-hydroxyethylsulfanyl)phenyl]methanone.

Molecular Properties

Compound Name[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[4-(2-hydroxyethylsulfanyl)phenyl]methanone
PubChem CID91791890
Molecular FormulaC18H23NO2S
Molecular Weight317.45 g/mol
Exact Mass317.14
IUPAC Name[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[4-(2-hydroxyethylsulfanyl)phenyl]methanone
SMILESCC1=CC[C@@H]2CN(C(=O)c3ccc(SCCO)cc3)C[C@@H]2C1
InChIInChI=1S/C18H23NO2S/c1-13-2-3-15-11-19(12-16(15)10-13)18(21)14-4-6-17(7-5-14)22-9-8-20/h2,4-7,15-16,20H,3,8-12H2,1H3/t15-,16+/m1/s1
InChIKeySIYIWLMAFJZPHG-CVEARBPZSA-N
XLogP3.20
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.45
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-[(3aS,7aR)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl]benzonitrile
CID 133138224
[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(2-methoxypyrimidin-5-yl)methanone
CID 56865135
[(3aS,7aR)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[2-(1,2,4-triazol-4-yl)-4-pyridinyl]methanone
CID 133111868
(5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-(2-methylsulfanyl-3-pyridinyl)methanone
CID 156609290
[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[2-(2-aminoethoxy)-5-chlorophenyl]methanone
CID 118783454
bis[4-(2-hydroxyethylsulfanyl)phenyl]methanone
CID 139889222
[(3aS,7aR)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(4H-thieno[3,2-b]pyrrol-5-yl)methanone
CID 133267483
1-[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2-(2,3-difluorophenyl)ethanone
CID 91786878
[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-pyrazolo[1,5-a]pyrimidin-2-ylmethanone
CID 56863896
1-[3-[(3aS,7aR)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-3-oxopropyl]pyridin-2-one
CID 133110656
(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-(4-methylphenyl)methanone
CID 121451670
[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[2-[(4-methoxyphenoxy)methyl]-1,3-oxazol-4-yl]methanone
CID 56720361

Frequently Asked Questions

What is the IUPAC name of [(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[4-(2-hydroxyethylsulfanyl)phenyl]methanone?
The IUPAC name of [(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[4-(2-hydroxyethylsulfanyl)phenyl]methanone (CID 91791890) is [(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[4-(2-hydroxyethylsulfanyl)phenyl]methanone.
What is the SMILES notation for [(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[4-(2-hydroxyethylsulfanyl)phenyl]methanone?
The canonical SMILES for [(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[4-(2-hydroxyethylsulfanyl)phenyl]methanone is CC1=CC[C@@H]2CN(C(=O)c3ccc(SCCO)cc3)C[C@@H]2C1.
What is the InChIKey of [(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[4-(2-hydroxyethylsulfanyl)phenyl]methanone?
The InChIKey is SIYIWLMAFJZPHG-CVEARBPZSA-N. The full InChI is InChI=1S/C18H23NO2S/c1-13-2-3-15-11-19(12-16(15)10-13)18(21)14-4-6-17(7-5-14)22-9-8-20/h2,4-7,15-16,20H,3,8-12H2,1H3/t15-,16+/m1/s1.
What are the key properties of [(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[4-(2-hydroxyethylsulfanyl)phenyl]methanone?
[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[4-(2-hydroxyethylsulfanyl)phenyl]methanone has a molecular weight of 317.45 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[4-(2-hydroxyethylsulfanyl)phenyl]methanone is sourced from PubChem (CID 91791890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).