1-ethoxy-4-(sulfinatoamino)butane

C6H14NO3S- — CID 91365784

IUPAC1-ethoxy-4-(sulfinatoamino)butane
SMILESCCOCCCCNS(=O)[O-]
InChIInChI=1S/C6H15NO3S/c1-2-10-6-4-3-5-7-11(8)9/h7H,2-6H2,1H3,(H,8,9)/p-1
InChIKeyHMKHLBNXERUMDX-UHFFFAOYSA-M
MW180.25 g/mol
LogP0.19
Rot. Bonds7

About 1-ethoxy-4-(sulfinatoamino)butane

1-ethoxy-4-(sulfinatoamino)butane (PubChem CID 91365784) has the molecular formula C6H14NO3S- and a molecular weight of 180.25 g/mol. Its IUPAC name is 1-ethoxy-4-(sulfinatoamino)butane.

Molecular Properties

Compound Name1-ethoxy-4-(sulfinatoamino)butane
PubChem CID91365784
Molecular FormulaC6H14NO3S-
Molecular Weight180.25 g/mol
Exact Mass180.07
IUPAC Name1-ethoxy-4-(sulfinatoamino)butane
SMILESCCOCCCCNS(=O)[O-]
InChIInChI=1S/C6H15NO3S/c1-2-10-6-4-3-5-7-11(8)9/h7H,2-6H2,1H3,(H,8,9)/p-1
InChIKeyHMKHLBNXERUMDX-UHFFFAOYSA-M
XLogP0.19
TPSA61.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 50.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(sulfinatoamino)ethoxy]decane
CID 57270698
4-ethoxybutoxymethanamine
CID 87914089
1-ethoxy-4-(4-ethoxybutylsulfinyl)butane
CID 170104267
4-ethoxy-N-(2-ethoxyethyl)butan-1-amine
CID 62565193
1-hydroxy-4-(sulfinatoamino)butane
CID 57002604
1-[(sulfinatoamino)methoxy]propane
CID 123513637
7-ethoxy-N-propylheptan-1-amine
CID 163393813
4-ethoxy-N-[2-(2-ethoxyethoxy)ethyl]butan-1-amine
CID 62565012
N-(5-ethoxypentyl)propanamide
CID 91349564
3-(4-ethoxybutoxy)propan-1-amine
CID 87914179
4-ethoxybutan-1-amine;hydrochloride
CID 87771260
4-[2-(2-ethoxyethoxy)ethoxy]-N-propan-2-ylbutan-1-amine
CID 146693023

Frequently Asked Questions

What is the IUPAC name of 1-ethoxy-4-(sulfinatoamino)butane?
The IUPAC name of 1-ethoxy-4-(sulfinatoamino)butane (CID 91365784) is 1-ethoxy-4-(sulfinatoamino)butane.
What is the SMILES notation for 1-ethoxy-4-(sulfinatoamino)butane?
The canonical SMILES for 1-ethoxy-4-(sulfinatoamino)butane is CCOCCCCNS(=O)[O-].
What is the InChIKey of 1-ethoxy-4-(sulfinatoamino)butane?
The InChIKey is HMKHLBNXERUMDX-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H15NO3S/c1-2-10-6-4-3-5-7-11(8)9/h7H,2-6H2,1H3,(H,8,9)/p-1.
What are the key properties of 1-ethoxy-4-(sulfinatoamino)butane?
1-ethoxy-4-(sulfinatoamino)butane has a molecular weight of 180.25 g/mol, XLogP of 0.19, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxy-4-(sulfinatoamino)butane is sourced from PubChem (CID 91365784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).