(1R)-N-tert-butylsulfanyl-1-[(2S)-3,4-dihydro-2H-pyran-2-yl]ethanamine;molecular hydrogen;hydrate

C11H25NO2S — CID 142537442

IUPAC(1R)-N-tert-butylsulfanyl-1-[(2S)-3,4-dihydro-2H-pyran-2-yl]ethanamine;molecular hydrogen;hydrate
SMILESC[C@@H](NSC(C)(C)C)[C@@H]1CCC=CO1.O.[H][H]
InChIInChI=1S/C11H21NOS.H2O.H2/c1-9(12-14-11(2,3)4)10-7-5-6-8-13-10;;/h6,8-10,12H,5,7H2,1-4H3;1H2;1H/t9-,10+;;/m1../s1
InChIKeyCUXHMARJNJFXBS-NKRBYZSKSA-N
MW235.39 g/mol
LogP2.53
Rot. Bonds3

About (1R)-N-tert-butylsulfanyl-1-[(2S)-3,4-dihydro-2H-pyran-2-yl]ethanamine;molecular hydrogen;hydrate

(1R)-N-tert-butylsulfanyl-1-[(2S)-3,4-dihydro-2H-pyran-2-yl]ethanamine;molecular hydrogen;hydrate (PubChem CID 142537442) has the molecular formula C11H25NO2S and a molecular weight of 235.39 g/mol. Its IUPAC name is (1R)-N-tert-butylsulfanyl-1-[(2S)-3,4-dihydro-2H-pyran-2-yl]ethanamine;molecular hydrogen;hydrate.

Molecular Properties

Compound Name(1R)-N-tert-butylsulfanyl-1-[(2S)-3,4-dihydro-2H-pyran-2-yl]ethanamine;molecular hydrogen;hydrate
PubChem CID142537442
Molecular FormulaC11H25NO2S
Molecular Weight235.39 g/mol
Exact Mass235.16
IUPAC Name(1R)-N-tert-butylsulfanyl-1-[(2S)-3,4-dihydro-2H-pyran-2-yl]ethanamine;molecular hydrogen;hydrate
SMILESC[C@@H](NSC(C)(C)C)[C@@H]1CCC=CO1.O.[H][H]
InChIInChI=1S/C11H21NOS.H2O.H2/c1-9(12-14-11(2,3)4)10-7-5-6-8-13-10;;/h6,8-10,12H,5,7H2,1-4H3;1H2;1H/t9-,10+;;/m1../s1
InChIKeyCUXHMARJNJFXBS-NKRBYZSKSA-N
XLogP2.53
TPSA52.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.39
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R)-N-tert-butylsulfanyl-1-[(2S)-3,4-dihydro-2H-pyran-2-yl]ethanamine;molecular hydrogen;hydrate?
The IUPAC name of (1R)-N-tert-butylsulfanyl-1-[(2S)-3,4-dihydro-2H-pyran-2-yl]ethanamine;molecular hydrogen;hydrate (CID 142537442) is (1R)-N-tert-butylsulfanyl-1-[(2S)-3,4-dihydro-2H-pyran-2-yl]ethanamine;molecular hydrogen;hydrate.
What is the SMILES notation for (1R)-N-tert-butylsulfanyl-1-[(2S)-3,4-dihydro-2H-pyran-2-yl]ethanamine;molecular hydrogen;hydrate?
The canonical SMILES for (1R)-N-tert-butylsulfanyl-1-[(2S)-3,4-dihydro-2H-pyran-2-yl]ethanamine;molecular hydrogen;hydrate is C[C@@H](NSC(C)(C)C)[C@@H]1CCC=CO1.O.[H][H].
What is the InChIKey of (1R)-N-tert-butylsulfanyl-1-[(2S)-3,4-dihydro-2H-pyran-2-yl]ethanamine;molecular hydrogen;hydrate?
The InChIKey is CUXHMARJNJFXBS-NKRBYZSKSA-N. The full InChI is InChI=1S/C11H21NOS.H2O.H2/c1-9(12-14-11(2,3)4)10-7-5-6-8-13-10;;/h6,8-10,12H,5,7H2,1-4H3;1H2;1H/t9-,10+;;/m1../s1.
What are the key properties of (1R)-N-tert-butylsulfanyl-1-[(2S)-3,4-dihydro-2H-pyran-2-yl]ethanamine;molecular hydrogen;hydrate?
(1R)-N-tert-butylsulfanyl-1-[(2S)-3,4-dihydro-2H-pyran-2-yl]ethanamine;molecular hydrogen;hydrate has a molecular weight of 235.39 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-tert-butylsulfanyl-1-[(2S)-3,4-dihydro-2H-pyran-2-yl]ethanamine;molecular hydrogen;hydrate is sourced from PubChem (CID 142537442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).