propan-2-yl-di(propan-2-yloxy)-(1-sulfanylethyl)azanium

C11H26NO2S+ — CID 163756065

IUPACpropan-2-yl-di(propan-2-yloxy)-(1-sulfanylethyl)azanium
SMILESCC(C)O[N+](OC(C)C)(C(C)C)C(C)S
InChIInChI=1S/C11H25NO2S/c1-8(2)12(11(7)15,13-9(3)4)14-10(5)6/h8-11H,1-7H3/p+1
InChIKeyOSGZSFLCBYTUQC-UHFFFAOYSA-O
MW236.40 g/mol
LogP3.17
Rot. Bonds6

About propan-2-yl-di(propan-2-yloxy)-(1-sulfanylethyl)azanium

propan-2-yl-di(propan-2-yloxy)-(1-sulfanylethyl)azanium (PubChem CID 163756065) has the molecular formula C11H26NO2S+ and a molecular weight of 236.40 g/mol. Its IUPAC name is propan-2-yl-di(propan-2-yloxy)-(1-sulfanylethyl)azanium.

Molecular Properties

Compound Namepropan-2-yl-di(propan-2-yloxy)-(1-sulfanylethyl)azanium
PubChem CID163756065
Molecular FormulaC11H26NO2S+
Molecular Weight236.40 g/mol
Exact Mass236.17
IUPAC Namepropan-2-yl-di(propan-2-yloxy)-(1-sulfanylethyl)azanium
SMILESCC(C)O[N+](OC(C)C)(C(C)C)C(C)S
InChIInChI=1S/C11H25NO2S/c1-8(2)12(11(7)15,13-9(3)4)14-10(5)6/h8-11H,1-7H3/p+1
InChIKeyOSGZSFLCBYTUQC-UHFFFAOYSA-O
XLogP3.17
TPSA18.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.40
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

trimethyl(1-sulfanylethyl)azanium
CID 12234
ethyl-dimethyl-propan-2-yloxyazanium
CID 175365440
propan-2-yloxyazanium
CID 3354244
di(propan-2-yloxy)-propyl-(3-sulfanylpropyl)azanium bromide
CID 87315527
4-(3-sulfanylbutoxy)butane-2-thiol
CID 87208287
2-methylpropane;sulfane
CID 20976886
dichloro-methyl-sulfanylphosphanium
CID 88580697
1-(azetidin-3-yl)ethanethiol
CID 123520363
di(propan-2-yloxy)silylmethanethiol
CID 175385218
methane;2-methyl-1-(2-methylpropoxy)propane
CID 162245040
4-butan-2-yl-5-methylheptane-2-thiol
CID 87156915
sulfane;bis(2-(1-sulfanylethylsulfanyl)propane-1-thiol)
CID 87203826

Frequently Asked Questions

What is the IUPAC name of propan-2-yl-di(propan-2-yloxy)-(1-sulfanylethyl)azanium?
The IUPAC name of propan-2-yl-di(propan-2-yloxy)-(1-sulfanylethyl)azanium (CID 163756065) is propan-2-yl-di(propan-2-yloxy)-(1-sulfanylethyl)azanium.
What is the SMILES notation for propan-2-yl-di(propan-2-yloxy)-(1-sulfanylethyl)azanium?
The canonical SMILES for propan-2-yl-di(propan-2-yloxy)-(1-sulfanylethyl)azanium is CC(C)O[N+](OC(C)C)(C(C)C)C(C)S.
What is the InChIKey of propan-2-yl-di(propan-2-yloxy)-(1-sulfanylethyl)azanium?
The InChIKey is OSGZSFLCBYTUQC-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H25NO2S/c1-8(2)12(11(7)15,13-9(3)4)14-10(5)6/h8-11H,1-7H3/p+1.
What are the key properties of propan-2-yl-di(propan-2-yloxy)-(1-sulfanylethyl)azanium?
propan-2-yl-di(propan-2-yloxy)-(1-sulfanylethyl)azanium has a molecular weight of 236.40 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl-di(propan-2-yloxy)-(1-sulfanylethyl)azanium is sourced from PubChem (CID 163756065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).