tert-butyl-[[(1R)-1-[1-(hydroxymethyl)cyclopentyl]propyl]amino]-oxidosulfanium

C13H27NO2S — CID 175266553

IUPACtert-butyl-[[(1R)-1-[1-(hydroxymethyl)cyclopentyl]propyl]amino]-oxidosulfanium
SMILESCC[C@@H](N[S+]([O-])C(C)(C)C)C1(CO)CCCC1
InChIInChI=1S/C13H27NO2S/c1-5-11(14-17(16)12(2,3)4)13(10-15)8-6-7-9-13/h11,14-15H,5-10H2,1-4H3/t11-,17?/m1/s1
InChIKeyQNCMNFVXXMEBNL-VCQTYVLVSA-N
MW261.43 g/mol
LogP2.37
Rot. Bonds5

About tert-butyl-[[(1R)-1-[1-(hydroxymethyl)cyclopentyl]propyl]amino]-oxidosulfanium

tert-butyl-[[(1R)-1-[1-(hydroxymethyl)cyclopentyl]propyl]amino]-oxidosulfanium (PubChem CID 175266553) has the molecular formula C13H27NO2S and a molecular weight of 261.43 g/mol. Its IUPAC name is tert-butyl-[[(1R)-1-[1-(hydroxymethyl)cyclopentyl]propyl]amino]-oxidosulfanium.

Molecular Properties

Compound Nametert-butyl-[[(1R)-1-[1-(hydroxymethyl)cyclopentyl]propyl]amino]-oxidosulfanium
PubChem CID175266553
Molecular FormulaC13H27NO2S
Molecular Weight261.43 g/mol
Exact Mass261.18
IUPAC Nametert-butyl-[[(1R)-1-[1-(hydroxymethyl)cyclopentyl]propyl]amino]-oxidosulfanium
SMILESCC[C@@H](N[S+]([O-])C(C)(C)C)C1(CO)CCCC1
InChIInChI=1S/C13H27NO2S/c1-5-11(14-17(16)12(2,3)4)13(10-15)8-6-7-9-13/h11,14-15H,5-10H2,1-4H3/t11-,17?/m1/s1
InChIKeyQNCMNFVXXMEBNL-VCQTYVLVSA-N
XLogP2.37
TPSA55.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.43
LogP ≤ 52.37
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[(1R)-1-[1-(hydroxymethyl)cyclopentyl]propyl]amino]-oxidosulfanium?
The IUPAC name of tert-butyl-[[(1R)-1-[1-(hydroxymethyl)cyclopentyl]propyl]amino]-oxidosulfanium (CID 175266553) is tert-butyl-[[(1R)-1-[1-(hydroxymethyl)cyclopentyl]propyl]amino]-oxidosulfanium.
What is the SMILES notation for tert-butyl-[[(1R)-1-[1-(hydroxymethyl)cyclopentyl]propyl]amino]-oxidosulfanium?
The canonical SMILES for tert-butyl-[[(1R)-1-[1-(hydroxymethyl)cyclopentyl]propyl]amino]-oxidosulfanium is CC[C@@H](N[S+]([O-])C(C)(C)C)C1(CO)CCCC1.
What is the InChIKey of tert-butyl-[[(1R)-1-[1-(hydroxymethyl)cyclopentyl]propyl]amino]-oxidosulfanium?
The InChIKey is QNCMNFVXXMEBNL-VCQTYVLVSA-N. The full InChI is InChI=1S/C13H27NO2S/c1-5-11(14-17(16)12(2,3)4)13(10-15)8-6-7-9-13/h11,14-15H,5-10H2,1-4H3/t11-,17?/m1/s1.
What are the key properties of tert-butyl-[[(1R)-1-[1-(hydroxymethyl)cyclopentyl]propyl]amino]-oxidosulfanium?
tert-butyl-[[(1R)-1-[1-(hydroxymethyl)cyclopentyl]propyl]amino]-oxidosulfanium has a molecular weight of 261.43 g/mol, XLogP of 2.37, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[(1R)-1-[1-(hydroxymethyl)cyclopentyl]propyl]amino]-oxidosulfanium is sourced from PubChem (CID 175266553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).