tert-butyl-[[(5R)-2-cyano-5-methylheptan-2-yl]amino]-hydroxysulfanium

C13H27N2OS+ — CID 163466428

IUPACtert-butyl-[[(5R)-2-cyano-5-methylheptan-2-yl]amino]-hydroxysulfanium
SMILESCC[C@@H](C)CCC(C)(C#N)N[S+](O)C(C)(C)C
InChIInChI=1S/C13H27N2OS/c1-7-11(2)8-9-13(6,10-14)15-17(16)12(3,4)5/h11,15-16H,7-9H2,1-6H3/q+1/t11-,13?,17?/m1/s1
InChIKeyBSZPTQGURSYAFM-FFLHNBHYSA-N
MW259.44 g/mol
LogP3.49
Rot. Bonds6

About tert-butyl-[[(5R)-2-cyano-5-methylheptan-2-yl]amino]-hydroxysulfanium

tert-butyl-[[(5R)-2-cyano-5-methylheptan-2-yl]amino]-hydroxysulfanium (PubChem CID 163466428) has the molecular formula C13H27N2OS+ and a molecular weight of 259.44 g/mol. Its IUPAC name is tert-butyl-[[(5R)-2-cyano-5-methylheptan-2-yl]amino]-hydroxysulfanium.

Molecular Properties

Compound Nametert-butyl-[[(5R)-2-cyano-5-methylheptan-2-yl]amino]-hydroxysulfanium
PubChem CID163466428
Molecular FormulaC13H27N2OS+
Molecular Weight259.44 g/mol
Exact Mass259.18
IUPAC Nametert-butyl-[[(5R)-2-cyano-5-methylheptan-2-yl]amino]-hydroxysulfanium
SMILESCC[C@@H](C)CCC(C)(C#N)N[S+](O)C(C)(C)C
InChIInChI=1S/C13H27N2OS/c1-7-11(2)8-9-13(6,10-14)15-17(16)12(3,4)5/h11,15-16H,7-9H2,1-6H3/q+1/t11-,13?,17?/m1/s1
InChIKeyBSZPTQGURSYAFM-FFLHNBHYSA-N
XLogP3.49
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.44
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl-[[(2S,5R)-2-cyano-5-methylheptan-2-yl]amino]-oxidosulfanium
CID 57935238
N-[(2S,5R)-2-cyano-5-methylheptan-2-yl]-2-methylpropane-1-sulfinamide
CID 87653070
N-(2-cyano-5-methylheptan-2-yl)-2-methylpropane-1-sulfinamide
CID 90799655

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[(5R)-2-cyano-5-methylheptan-2-yl]amino]-hydroxysulfanium?
The IUPAC name of tert-butyl-[[(5R)-2-cyano-5-methylheptan-2-yl]amino]-hydroxysulfanium (CID 163466428) is tert-butyl-[[(5R)-2-cyano-5-methylheptan-2-yl]amino]-hydroxysulfanium.
What is the SMILES notation for tert-butyl-[[(5R)-2-cyano-5-methylheptan-2-yl]amino]-hydroxysulfanium?
The canonical SMILES for tert-butyl-[[(5R)-2-cyano-5-methylheptan-2-yl]amino]-hydroxysulfanium is CC[C@@H](C)CCC(C)(C#N)N[S+](O)C(C)(C)C.
What is the InChIKey of tert-butyl-[[(5R)-2-cyano-5-methylheptan-2-yl]amino]-hydroxysulfanium?
The InChIKey is BSZPTQGURSYAFM-FFLHNBHYSA-N. The full InChI is InChI=1S/C13H27N2OS/c1-7-11(2)8-9-13(6,10-14)15-17(16)12(3,4)5/h11,15-16H,7-9H2,1-6H3/q+1/t11-,13?,17?/m1/s1.
What are the key properties of tert-butyl-[[(5R)-2-cyano-5-methylheptan-2-yl]amino]-hydroxysulfanium?
tert-butyl-[[(5R)-2-cyano-5-methylheptan-2-yl]amino]-hydroxysulfanium has a molecular weight of 259.44 g/mol, XLogP of 3.49, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[(5R)-2-cyano-5-methylheptan-2-yl]amino]-hydroxysulfanium is sourced from PubChem (CID 163466428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).