(1R,2S)-1-[(3-methoxy-4-methylsulfanylphenyl)methylamino]-2,3-dihydro-1H-inden-2-ol

C18H21NO2S — CID 49463094

IUPAC(1R,2S)-1-[(3-methoxy-4-methylsulfanylphenyl)methylamino]-2,3-dihydro-1H-inden-2-ol
SMILESCOc1cc(CN[C@@H]2c3ccccc3C[C@@H]2O)ccc1SC
InChIInChI=1S/C18H21NO2S/c1-21-16-9-12(7-8-17(16)22-2)11-19-18-14-6-4-3-5-13(14)10-15(18)20/h3-9,15,18-20H,10-11H2,1-2H3/t15-,18+/m0/s1
InChIKeyONTJRHMHXOTNSR-MAUKXSAKSA-N
MW315.44 g/mol
LogP3.16
Rot. Bonds5

About (1R,2S)-1-[(3-methoxy-4-methylsulfanylphenyl)methylamino]-2,3-dihydro-1H-inden-2-ol

(1R,2S)-1-[(3-methoxy-4-methylsulfanylphenyl)methylamino]-2,3-dihydro-1H-inden-2-ol (PubChem CID 49463094) has the molecular formula C18H21NO2S and a molecular weight of 315.44 g/mol. Its IUPAC name is (1R,2S)-1-[(3-methoxy-4-methylsulfanylphenyl)methylamino]-2,3-dihydro-1H-inden-2-ol.

Molecular Properties

Compound Name(1R,2S)-1-[(3-methoxy-4-methylsulfanylphenyl)methylamino]-2,3-dihydro-1H-inden-2-ol
PubChem CID49463094
Molecular FormulaC18H21NO2S
Molecular Weight315.44 g/mol
Exact Mass315.13
IUPAC Name(1R,2S)-1-[(3-methoxy-4-methylsulfanylphenyl)methylamino]-2,3-dihydro-1H-inden-2-ol
SMILESCOc1cc(CN[C@@H]2c3ccccc3C[C@@H]2O)ccc1SC
InChIInChI=1S/C18H21NO2S/c1-21-16-9-12(7-8-17(16)22-2)11-19-18-14-6-4-3-5-13(14)10-15(18)20/h3-9,15,18-20H,10-11H2,1-2H3/t15-,18+/m0/s1
InChIKeyONTJRHMHXOTNSR-MAUKXSAKSA-N
XLogP3.16
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1R,2S)-1-[(3-methoxy-4-methylsulfanylphenyl)methylamino]-2,3-dihydro-1H-inden-2-ol with MolForge

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Launch Full Analysis

Related Compounds

1-[(3-fluoro-4-methoxyphenyl)methylamino]-2,3-dihydro-1H-inden-2-ol
CID 71922621
(1R,2S)-1-[(3,4-dimethylphenyl)methylamino]-2,3-dihydro-1H-inden-2-ol
CID 49463366
N-[(3-methoxy-4-methylsulfanylphenyl)methyl]cyclopropanamine
CID 115597475
(1R,2S)-1-[(3-chloro-4,5-dimethoxyphenyl)methylamino]-2,3-dihydro-1H-inden-2-ol
CID 47814882
(1R,2S)-1-[(3-propan-2-yloxyphenyl)methylamino]-2,3-dihydro-1H-inden-2-ol
CID 49463114
(1R,2R)-1-[(3-fluoro-4-methoxyphenyl)methylamino]-2,3-dihydro-1H-indene-2-carboxylic acid
CID 166274188
(1R,2S)-1-[(4-tert-butylphenyl)methylamino]-2,3-dihydro-1H-inden-2-ol
CID 49463406
(1R,2S)-1-[(2-methoxynaphthalen-1-yl)methylamino]-2,3-dihydro-1H-inden-2-ol
CID 49463306
(1R,2S)-1-[[4-(2,2-difluoroethoxy)phenyl]methylamino]-2,3-dihydro-1H-inden-2-ol
CID 111466508
(1R,2S)-1-[(3-phenylphenyl)methylamino]-2,3-dihydro-1H-inden-2-ol
CID 47075671
(1R,2S)-1-[(3-phenoxyphenyl)methylamino]-2,3-dihydro-1H-inden-2-ol
CID 52806530
(1R,2S)-1-[(4-propoxyphenyl)methylamino]-2,3-dihydro-1H-inden-2-ol
CID 110910816

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-[(3-methoxy-4-methylsulfanylphenyl)methylamino]-2,3-dihydro-1H-inden-2-ol?
The IUPAC name of (1R,2S)-1-[(3-methoxy-4-methylsulfanylphenyl)methylamino]-2,3-dihydro-1H-inden-2-ol (CID 49463094) is (1R,2S)-1-[(3-methoxy-4-methylsulfanylphenyl)methylamino]-2,3-dihydro-1H-inden-2-ol.
What is the SMILES notation for (1R,2S)-1-[(3-methoxy-4-methylsulfanylphenyl)methylamino]-2,3-dihydro-1H-inden-2-ol?
The canonical SMILES for (1R,2S)-1-[(3-methoxy-4-methylsulfanylphenyl)methylamino]-2,3-dihydro-1H-inden-2-ol is COc1cc(CN[C@@H]2c3ccccc3C[C@@H]2O)ccc1SC.
What is the InChIKey of (1R,2S)-1-[(3-methoxy-4-methylsulfanylphenyl)methylamino]-2,3-dihydro-1H-inden-2-ol?
The InChIKey is ONTJRHMHXOTNSR-MAUKXSAKSA-N. The full InChI is InChI=1S/C18H21NO2S/c1-21-16-9-12(7-8-17(16)22-2)11-19-18-14-6-4-3-5-13(14)10-15(18)20/h3-9,15,18-20H,10-11H2,1-2H3/t15-,18+/m0/s1.
What are the key properties of (1R,2S)-1-[(3-methoxy-4-methylsulfanylphenyl)methylamino]-2,3-dihydro-1H-inden-2-ol?
(1R,2S)-1-[(3-methoxy-4-methylsulfanylphenyl)methylamino]-2,3-dihydro-1H-inden-2-ol has a molecular weight of 315.44 g/mol, XLogP of 3.16, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-1-[(3-methoxy-4-methylsulfanylphenyl)methylamino]-2,3-dihydro-1H-inden-2-ol is sourced from PubChem (CID 49463094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).