N-dithiocarboxy-N-ethylethanamine oxide

C5H11NOS2 — CID 138115734

IUPACN-dithiocarboxy-N-ethylethanamine oxide
SMILESCC[N+]([O-])(CC)C(=S)S
InChIInChI=1S/C5H11NOS2/c1-3-6(7,4-2)5(8)9/h3-4H2,1-2H3,(H,8,9)
InChIKeyBZFYTIYDRDFSCE-UHFFFAOYSA-N
MW165.28 g/mol
LogP1.56
Rot. Bonds2

About N-dithiocarboxy-N-ethylethanamine oxide

N-dithiocarboxy-N-ethylethanamine oxide (PubChem CID 138115734) has the molecular formula C5H11NOS2 and a molecular weight of 165.28 g/mol. Its IUPAC name is N-dithiocarboxy-N-ethylethanamine oxide.

Molecular Properties

Compound NameN-dithiocarboxy-N-ethylethanamine oxide
PubChem CID138115734
Molecular FormulaC5H11NOS2
Molecular Weight165.28 g/mol
Exact Mass165.03
IUPAC NameN-dithiocarboxy-N-ethylethanamine oxide
SMILESCC[N+]([O-])(CC)C(=S)S
InChIInChI=1S/C5H11NOS2/c1-3-6(7,4-2)5(8)9/h3-4H2,1-2H3,(H,8,9)
InChIKeyBZFYTIYDRDFSCE-UHFFFAOYSA-N
XLogP1.56
TPSA23.06 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.28
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

dithiocarboxy-[dithiocarboxy(diethyl)azaniumyl]oxy-diethylazanium
CID 88516039
N,N-diethylbut-1-en-2-amine oxide
CID 174299864
N,N-dimethylethanamine oxide;hydrochloride
CID 42639630
CID 88709878
CID 88709878
bis(ethoxymethanedithioic acid);sulfane
CID 88801631
tetrakis(ethoxymethanedithioic acid);sulfane
CID 173034920
ethylaminocarbamodithioic acid
CID 141050855
[[diethyl(sulfidocarbothioyl)azaniumyl]methyl-diethylazaniumyl]methanedithioate
CID 87210715
perchloric acid;triethyl(methyl)azanium
CID 87764447
dithiocarboxy-diheptyl-sulfidoazanium
CID 140539624
(S)-dithiocarboxy-[[(S)-dithiocarboxy-ethyl-[(2R)-2-methoxypropyl]azaniumyl]amino]-ethyl-[(2R)-2-methoxypropyl]azanium
CID 173259345
carbamodithioic acid;N,N-diethylethanamine
CID 71364945

Frequently Asked Questions

What is the IUPAC name of N-dithiocarboxy-N-ethylethanamine oxide?
The IUPAC name of N-dithiocarboxy-N-ethylethanamine oxide (CID 138115734) is N-dithiocarboxy-N-ethylethanamine oxide.
What is the SMILES notation for N-dithiocarboxy-N-ethylethanamine oxide?
The canonical SMILES for N-dithiocarboxy-N-ethylethanamine oxide is CC[N+]([O-])(CC)C(=S)S.
What is the InChIKey of N-dithiocarboxy-N-ethylethanamine oxide?
The InChIKey is BZFYTIYDRDFSCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NOS2/c1-3-6(7,4-2)5(8)9/h3-4H2,1-2H3,(H,8,9).
What are the key properties of N-dithiocarboxy-N-ethylethanamine oxide?
N-dithiocarboxy-N-ethylethanamine oxide has a molecular weight of 165.28 g/mol, XLogP of 1.56, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-dithiocarboxy-N-ethylethanamine oxide is sourced from PubChem (CID 138115734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).