(1R,2S)-1-(2-ethylsulfanylethylamino)-2,3-dihydro-1H-inden-2-ol

C13H19NOS — CID 75457077

IUPAC(1R,2S)-1-(2-ethylsulfanylethylamino)-2,3-dihydro-1H-inden-2-ol
SMILESCCSCCN[C@@H]1c2ccccc2C[C@@H]1O
InChIInChI=1S/C13H19NOS/c1-2-16-8-7-14-13-11-6-4-3-5-10(11)9-12(13)15/h3-6,12-15H,2,7-9H2,1H3/t12-,13+/m0/s1
InChIKeyPHODMYUKQXJBJV-QWHCGFSZSA-N
MW237.37 g/mol
LogP1.99
Rot. Bonds5

About (1R,2S)-1-(2-ethylsulfanylethylamino)-2,3-dihydro-1H-inden-2-ol

(1R,2S)-1-(2-ethylsulfanylethylamino)-2,3-dihydro-1H-inden-2-ol (PubChem CID 75457077) has the molecular formula C13H19NOS and a molecular weight of 237.37 g/mol. Its IUPAC name is (1R,2S)-1-(2-ethylsulfanylethylamino)-2,3-dihydro-1H-inden-2-ol.

Molecular Properties

Compound Name(1R,2S)-1-(2-ethylsulfanylethylamino)-2,3-dihydro-1H-inden-2-ol
PubChem CID75457077
Molecular FormulaC13H19NOS
Molecular Weight237.37 g/mol
Exact Mass237.12
IUPAC Name(1R,2S)-1-(2-ethylsulfanylethylamino)-2,3-dihydro-1H-inden-2-ol
SMILESCCSCCN[C@@H]1c2ccccc2C[C@@H]1O
InChIInChI=1S/C13H19NOS/c1-2-16-8-7-14-13-11-6-4-3-5-10(11)9-12(13)15/h3-6,12-15H,2,7-9H2,1H3/t12-,13+/m0/s1
InChIKeyPHODMYUKQXJBJV-QWHCGFSZSA-N
XLogP1.99
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.37
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R,2S)-1-(2-methylpropylamino)-2,3-dihydro-1H-inden-2-ol
CID 103880518
(1R,2S)-1-[(3,4-dimethylphenyl)methylamino]-2,3-dihydro-1H-inden-2-ol
CID 49463366
(1S,2S)-1-ethyl-2,3-dihydro-1H-inden-2-ol
CID 130811012
2-butylsulfanyl-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)acetamide
CID 61368363
3-[[1-(propylamino)-2,3-dihydro-1H-inden-2-yl]sulfanyl]propan-1-ol
CID 66128150
N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]propanamide
CID 15432723
(1R,2S)-1-[(4-tert-butylphenyl)methylamino]-2,3-dihydro-1H-inden-2-ol
CID 49463406
(1R,2R)-1-(sulfanylamino)-2,3-dihydro-1H-inden-2-ol
CID 146535071
(1R,2S)-1-[(3-phenylphenyl)methylamino]-2,3-dihydro-1H-inden-2-ol
CID 47075671
(1R,2S)-1-[(5-methylfuran-2-yl)methylamino]-2,3-dihydro-1H-inden-2-ol
CID 49463266
1-(pyridin-4-ylmethylamino)-2,3-dihydro-1H-inden-2-ol
CID 71922626
N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]propane-1-sulfonamide
CID 113240016

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-(2-ethylsulfanylethylamino)-2,3-dihydro-1H-inden-2-ol?
The IUPAC name of (1R,2S)-1-(2-ethylsulfanylethylamino)-2,3-dihydro-1H-inden-2-ol (CID 75457077) is (1R,2S)-1-(2-ethylsulfanylethylamino)-2,3-dihydro-1H-inden-2-ol.
What is the SMILES notation for (1R,2S)-1-(2-ethylsulfanylethylamino)-2,3-dihydro-1H-inden-2-ol?
The canonical SMILES for (1R,2S)-1-(2-ethylsulfanylethylamino)-2,3-dihydro-1H-inden-2-ol is CCSCCN[C@@H]1c2ccccc2C[C@@H]1O.
What is the InChIKey of (1R,2S)-1-(2-ethylsulfanylethylamino)-2,3-dihydro-1H-inden-2-ol?
The InChIKey is PHODMYUKQXJBJV-QWHCGFSZSA-N. The full InChI is InChI=1S/C13H19NOS/c1-2-16-8-7-14-13-11-6-4-3-5-10(11)9-12(13)15/h3-6,12-15H,2,7-9H2,1H3/t12-,13+/m0/s1.
What are the key properties of (1R,2S)-1-(2-ethylsulfanylethylamino)-2,3-dihydro-1H-inden-2-ol?
(1R,2S)-1-(2-ethylsulfanylethylamino)-2,3-dihydro-1H-inden-2-ol has a molecular weight of 237.37 g/mol, XLogP of 1.99, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-1-(2-ethylsulfanylethylamino)-2,3-dihydro-1H-inden-2-ol is sourced from PubChem (CID 75457077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).