methanesulfonic acid;(1R)-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine;hydrate

C13H19NO4S — CID 140668931

IUPACmethanesulfonic acid;(1R)-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine;hydrate
SMILESC#CCN[C@@H]1CCc2ccccc21.CS(=O)(=O)O.O
InChIInChI=1S/C12H13N.CH4O3S.H2O/c1-2-9-13-12-8-7-10-5-3-4-6-11(10)12;1-5(2,3)4;/h1,3-6,12-13H,7-9H2;1H3,(H,2,3,4);1H2/t12-;;/m1../s1
InChIKeyQFNSJVVPMQGQIZ-CURYUGHLSA-N
MW285.37 g/mol
LogP0.58
Rot. Bonds2

About methanesulfonic acid;(1R)-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine;hydrate

methanesulfonic acid;(1R)-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine;hydrate (PubChem CID 140668931) has the molecular formula C13H19NO4S and a molecular weight of 285.37 g/mol. Its IUPAC name is methanesulfonic acid;(1R)-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine;hydrate.

Molecular Properties

Compound Namemethanesulfonic acid;(1R)-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine;hydrate
PubChem CID140668931
Molecular FormulaC13H19NO4S
Molecular Weight285.37 g/mol
Exact Mass285.10
IUPAC Namemethanesulfonic acid;(1R)-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine;hydrate
SMILESC#CCN[C@@H]1CCc2ccccc21.CS(=O)(=O)O.O
InChIInChI=1S/C12H13N.CH4O3S.H2O/c1-2-9-13-12-8-7-10-5-3-4-6-11(10)12;1-5(2,3)4;/h1,3-6,12-13H,7-9H2;1H3,(H,2,3,4);1H2/t12-;;/m1../s1
InChIKeyQFNSJVVPMQGQIZ-CURYUGHLSA-N
XLogP0.58
TPSA97.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

formic acid;(1S)-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine
CID 53378998
butanedioic acid;(1R)-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine
CID 44611628
(Z)-but-2-enedioic acid;N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine
CID 10266058
benzoic acid;(1S)-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine
CID 53379225
2,3-dihydroxybutanedioic acid;(1S)-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine
CID 53378885
2-propylpentanoic acid;(1R)-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine
CID 174540330
(2S)-2-hydroxy-2-phenylacetic acid;(1R)-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine;N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine;triiodide;hydroiodide
CID 160805399
N-but-3-ynyl-2,3-dihydro-1H-inden-1-amine
CID 63656053
N-prop-2-ynylbicyclo[4.2.0]octa-1,3,5-trien-7-amine
CID 130651955
N-pent-4-ynyl-2,3-dihydro-1H-inden-1-amine
CID 115724846
2-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]acetic acid
CID 13100819
5-methoxy-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine
CID 130014165

Frequently Asked Questions

What is the IUPAC name of methanesulfonic acid;(1R)-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine;hydrate?
The IUPAC name of methanesulfonic acid;(1R)-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine;hydrate (CID 140668931) is methanesulfonic acid;(1R)-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine;hydrate.
What is the SMILES notation for methanesulfonic acid;(1R)-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine;hydrate?
The canonical SMILES for methanesulfonic acid;(1R)-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine;hydrate is C#CCN[C@@H]1CCc2ccccc21.CS(=O)(=O)O.O.
What is the InChIKey of methanesulfonic acid;(1R)-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine;hydrate?
The InChIKey is QFNSJVVPMQGQIZ-CURYUGHLSA-N. The full InChI is InChI=1S/C12H13N.CH4O3S.H2O/c1-2-9-13-12-8-7-10-5-3-4-6-11(10)12;1-5(2,3)4;/h1,3-6,12-13H,7-9H2;1H3,(H,2,3,4);1H2/t12-;;/m1../s1.
What are the key properties of methanesulfonic acid;(1R)-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine;hydrate?
methanesulfonic acid;(1R)-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine;hydrate has a molecular weight of 285.37 g/mol, XLogP of 0.58, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methanesulfonic acid;(1R)-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine;hydrate is sourced from PubChem (CID 140668931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).