2-(methylamino)-1-(1,2,2,3-tetramethylcyclopentyl)ethanol;methylidene(sulfanylidene)azanium

C13H27N2OS+ — CID 6364996

IUPAC2-(methylamino)-1-(1,2,2,3-tetramethylcyclopentyl)ethanol;methylidene(sulfanylidene)azanium
SMILESC=[N+]=S.CNCC(O)C1(C)CCC(C)C1(C)C
InChIInChI=1S/C12H25NO.CH2NS/c1-9-6-7-12(4,11(9,2)3)10(14)8-13-5;1-2-3/h9-10,13-14H,6-8H2,1-5H3;1H2/q;+1
InChIKeyJLCAPDDASNIXPQ-UHFFFAOYSA-N
MW259.44 g/mol
LogP1.51
Rot. Bonds3

About 2-(methylamino)-1-(1,2,2,3-tetramethylcyclopentyl)ethanol;methylidene(sulfanylidene)azanium

2-(methylamino)-1-(1,2,2,3-tetramethylcyclopentyl)ethanol;methylidene(sulfanylidene)azanium (PubChem CID 6364996) has the molecular formula C13H27N2OS+ and a molecular weight of 259.44 g/mol. Its IUPAC name is 2-(methylamino)-1-(1,2,2,3-tetramethylcyclopentyl)ethanol;methylidene(sulfanylidene)azanium.

Molecular Properties

Compound Name2-(methylamino)-1-(1,2,2,3-tetramethylcyclopentyl)ethanol;methylidene(sulfanylidene)azanium
PubChem CID6364996
Molecular FormulaC13H27N2OS+
Molecular Weight259.44 g/mol
Exact Mass259.18
IUPAC Name2-(methylamino)-1-(1,2,2,3-tetramethylcyclopentyl)ethanol;methylidene(sulfanylidene)azanium
SMILESC=[N+]=S.CNCC(O)C1(C)CCC(C)C1(C)C
InChIInChI=1S/C12H25NO.CH2NS/c1-9-6-7-12(4,11(9,2)3)10(14)8-13-5;1-2-3/h9-10,13-14H,6-8H2,1-5H3;1H2/q;+1
InChIKeyJLCAPDDASNIXPQ-UHFFFAOYSA-N
XLogP1.51
TPSA46.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.44
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)-1-(1,2,2,3-tetramethylcyclopentyl)ethanol;methylidene(sulfanylidene)azanium?
The IUPAC name of 2-(methylamino)-1-(1,2,2,3-tetramethylcyclopentyl)ethanol;methylidene(sulfanylidene)azanium (CID 6364996) is 2-(methylamino)-1-(1,2,2,3-tetramethylcyclopentyl)ethanol;methylidene(sulfanylidene)azanium.
What is the SMILES notation for 2-(methylamino)-1-(1,2,2,3-tetramethylcyclopentyl)ethanol;methylidene(sulfanylidene)azanium?
The canonical SMILES for 2-(methylamino)-1-(1,2,2,3-tetramethylcyclopentyl)ethanol;methylidene(sulfanylidene)azanium is C=[N+]=S.CNCC(O)C1(C)CCC(C)C1(C)C.
What is the InChIKey of 2-(methylamino)-1-(1,2,2,3-tetramethylcyclopentyl)ethanol;methylidene(sulfanylidene)azanium?
The InChIKey is JLCAPDDASNIXPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO.CH2NS/c1-9-6-7-12(4,11(9,2)3)10(14)8-13-5;1-2-3/h9-10,13-14H,6-8H2,1-5H3;1H2/q;+1.
What are the key properties of 2-(methylamino)-1-(1,2,2,3-tetramethylcyclopentyl)ethanol;methylidene(sulfanylidene)azanium?
2-(methylamino)-1-(1,2,2,3-tetramethylcyclopentyl)ethanol;methylidene(sulfanylidene)azanium has a molecular weight of 259.44 g/mol, XLogP of 1.51, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylamino)-1-(1,2,2,3-tetramethylcyclopentyl)ethanol;methylidene(sulfanylidene)azanium is sourced from PubChem (CID 6364996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).