1-(butylamino)-2-(sulfanylamino)ethanol

C6H16N2OS — CID 138721720

IUPAC1-(butylamino)-2-(sulfanylamino)ethanol
SMILESCCCCNC(O)CNS
InChIInChI=1S/C6H16N2OS/c1-2-3-4-7-6(9)5-8-10/h6-10H,2-5H2,1H3
InChIKeyDFPHIWUNZMMJFE-UHFFFAOYSA-N
MW164.27 g/mol
LogP0.13
Rot. Bonds6

About 1-(butylamino)-2-(sulfanylamino)ethanol

1-(butylamino)-2-(sulfanylamino)ethanol (PubChem CID 138721720) has the molecular formula C6H16N2OS and a molecular weight of 164.27 g/mol. Its IUPAC name is 1-(butylamino)-2-(sulfanylamino)ethanol.

Molecular Properties

Compound Name1-(butylamino)-2-(sulfanylamino)ethanol
PubChem CID138721720
Molecular FormulaC6H16N2OS
Molecular Weight164.27 g/mol
Exact Mass164.10
IUPAC Name1-(butylamino)-2-(sulfanylamino)ethanol
SMILESCCCCNC(O)CNS
InChIInChI=1S/C6H16N2OS/c1-2-3-4-7-6(9)5-8-10/h6-10H,2-5H2,1H3
InChIKeyDFPHIWUNZMMJFE-UHFFFAOYSA-N
XLogP0.13
TPSA44.29 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.27
LogP ≤ 50.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1S)-1-(butylamino)propan-1-ol
CID 153016894
1-(butylamino)dodecan-1-ol
CID 88517958
1-(butylamino)heptan-1-ol
CID 88518025
1-(butylamino)ethanol;hydrochloride
CID 20534159
N-propan-2-ylbutan-1-amine chloride
CID 19629099
butylaminomethanedithiol
CID 25110747
1-[3-(1-hydroxypropylamino)propylamino]propan-1-ol
CID 87634862
1-(hexylamino)propan-1-ol
CID 57070645
1-(octylamino)dodecan-1-ol
CID 88518081
1-(pentylamino)dodecan-1-ol
CID 88518034
1-(hexadecylamino)docosan-1-ol
CID 88518088
2-amino-1-(pentylamino)ethanol
CID 88684452

Frequently Asked Questions

What is the IUPAC name of 1-(butylamino)-2-(sulfanylamino)ethanol?
The IUPAC name of 1-(butylamino)-2-(sulfanylamino)ethanol (CID 138721720) is 1-(butylamino)-2-(sulfanylamino)ethanol.
What is the SMILES notation for 1-(butylamino)-2-(sulfanylamino)ethanol?
The canonical SMILES for 1-(butylamino)-2-(sulfanylamino)ethanol is CCCCNC(O)CNS.
What is the InChIKey of 1-(butylamino)-2-(sulfanylamino)ethanol?
The InChIKey is DFPHIWUNZMMJFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H16N2OS/c1-2-3-4-7-6(9)5-8-10/h6-10H,2-5H2,1H3.
What are the key properties of 1-(butylamino)-2-(sulfanylamino)ethanol?
1-(butylamino)-2-(sulfanylamino)ethanol has a molecular weight of 164.27 g/mol, XLogP of 0.13, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(butylamino)-2-(sulfanylamino)ethanol is sourced from PubChem (CID 138721720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).