(3aR,5S,6S,7aS)-2-[(2-methylsulfanylphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol

C16H23NO2S — CID 77091091

IUPAC(3aR,5S,6S,7aS)-2-[(2-methylsulfanylphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol
SMILESCSc1ccccc1CN1C[C@H]2C[C@H](O)[C@@H](O)C[C@H]2C1
InChIInChI=1S/C16H23NO2S/c1-20-16-5-3-2-4-11(16)8-17-9-12-6-14(18)15(19)7-13(12)10-17/h2-5,12-15,18-19H,6-10H2,1H3/t12-,13+,14-,15-/m0/s1
InChIKeyJUMVIKSFXCNVOC-XGUBFFRZSA-N
MW293.43 g/mol
LogP1.97
Rot. Bonds3

About (3aR,5S,6S,7aS)-2-[(2-methylsulfanylphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol

(3aR,5S,6S,7aS)-2-[(2-methylsulfanylphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol (PubChem CID 77091091) has the molecular formula C16H23NO2S and a molecular weight of 293.43 g/mol. Its IUPAC name is (3aR,5S,6S,7aS)-2-[(2-methylsulfanylphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol.

Molecular Properties

Compound Name(3aR,5S,6S,7aS)-2-[(2-methylsulfanylphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol
PubChem CID77091091
Molecular FormulaC16H23NO2S
Molecular Weight293.43 g/mol
Exact Mass293.14
IUPAC Name(3aR,5S,6S,7aS)-2-[(2-methylsulfanylphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol
SMILESCSc1ccccc1CN1C[C@H]2C[C@H](O)[C@@H](O)C[C@H]2C1
InChIInChI=1S/C16H23NO2S/c1-20-16-5-3-2-4-11(16)8-17-9-12-6-14(18)15(19)7-13(12)10-17/h2-5,12-15,18-19H,6-10H2,1H3/t12-,13+,14-,15-/m0/s1
InChIKeyJUMVIKSFXCNVOC-XGUBFFRZSA-N
XLogP1.97
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.43
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3aR,5S,6S,7aS)-2-[(2-methylsulfanylphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol with MolForge

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Related Compounds

1-[(2-methylsulfanylphenyl)methyl]azetidine
CID 131107256
1-[(2-methylsulfanylphenyl)methyl]piperidine-3-carboxamide
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CID 70779398
(3aR,6aS)-2-[(2-phenylphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol
CID 138806797
2-[(2-methylphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-ol
CID 113399519
(3aR,5R,6R,7aS)-2-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 172672254
(3aR,6aS)-2-[(2,3-dichlorophenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol
CID 138809540
N-[[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)phenyl]methyl]propan-2-amine
CID 115562255
1-[[1-[(2-methylsulfanylphenyl)methyl]piperidin-4-yl]methyl]pyrrolidin-2-one
CID 70773529
(1S,5S)-3-benzyl-3-azabicyclo[3.1.0]hexane
CID 98048046
1-[(2-bromophenyl)methyl]pyrrolidine-3,4-diol
CID 106672210
(1R,4S,6S)-2-[2-(2-methylsulfanylphenyl)acetyl]-2-azabicyclo[4.1.0]heptane-4-carboxamide
CID 172908621

Frequently Asked Questions

What is the IUPAC name of (3aR,5S,6S,7aS)-2-[(2-methylsulfanylphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol?
The IUPAC name of (3aR,5S,6S,7aS)-2-[(2-methylsulfanylphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol (CID 77091091) is (3aR,5S,6S,7aS)-2-[(2-methylsulfanylphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol.
What is the SMILES notation for (3aR,5S,6S,7aS)-2-[(2-methylsulfanylphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol?
The canonical SMILES for (3aR,5S,6S,7aS)-2-[(2-methylsulfanylphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol is CSc1ccccc1CN1C[C@H]2C[C@H](O)[C@@H](O)C[C@H]2C1.
What is the InChIKey of (3aR,5S,6S,7aS)-2-[(2-methylsulfanylphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol?
The InChIKey is JUMVIKSFXCNVOC-XGUBFFRZSA-N. The full InChI is InChI=1S/C16H23NO2S/c1-20-16-5-3-2-4-11(16)8-17-9-12-6-14(18)15(19)7-13(12)10-17/h2-5,12-15,18-19H,6-10H2,1H3/t12-,13+,14-,15-/m0/s1.
What are the key properties of (3aR,5S,6S,7aS)-2-[(2-methylsulfanylphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol?
(3aR,5S,6S,7aS)-2-[(2-methylsulfanylphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol has a molecular weight of 293.43 g/mol, XLogP of 1.97, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5S,6S,7aS)-2-[(2-methylsulfanylphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol is sourced from PubChem (CID 77091091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).