2-ethylsulfanylacetaldehyde;2-(methylamino)ethanethiol

C7H17NOS2 — CID 177209776

IUPAC2-ethylsulfanylacetaldehyde;2-(methylamino)ethanethiol
SMILESCCSCC=O.CNCCS
InChIInChI=1S/C4H8OS.C3H9NS/c1-2-6-4-3-5;1-4-2-3-5/h3H,2,4H2,1H3;4-5H,2-3H2,1H3
InChIKeyOZNYBNMBUBDVCY-UHFFFAOYSA-N
MW195.35 g/mol
LogP1.07
Rot. Bonds5

About 2-ethylsulfanylacetaldehyde;2-(methylamino)ethanethiol

2-ethylsulfanylacetaldehyde;2-(methylamino)ethanethiol (PubChem CID 177209776) has the molecular formula C7H17NOS2 and a molecular weight of 195.35 g/mol. Its IUPAC name is 2-ethylsulfanylacetaldehyde;2-(methylamino)ethanethiol.

Molecular Properties

Compound Name2-ethylsulfanylacetaldehyde;2-(methylamino)ethanethiol
PubChem CID177209776
Molecular FormulaC7H17NOS2
Molecular Weight195.35 g/mol
Exact Mass195.08
IUPAC Name2-ethylsulfanylacetaldehyde;2-(methylamino)ethanethiol
SMILESCCSCC=O.CNCCS
InChIInChI=1S/C4H8OS.C3H9NS/c1-2-6-4-3-5;1-4-2-3-5/h3H,2,4H2,1H3;4-5H,2-3H2,1H3
InChIKeyOZNYBNMBUBDVCY-UHFFFAOYSA-N
XLogP1.07
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.35
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanylacetaldehyde;2-(methylamino)ethanethiol?
The IUPAC name of 2-ethylsulfanylacetaldehyde;2-(methylamino)ethanethiol (CID 177209776) is 2-ethylsulfanylacetaldehyde;2-(methylamino)ethanethiol.
What is the SMILES notation for 2-ethylsulfanylacetaldehyde;2-(methylamino)ethanethiol?
The canonical SMILES for 2-ethylsulfanylacetaldehyde;2-(methylamino)ethanethiol is CCSCC=O.CNCCS.
What is the InChIKey of 2-ethylsulfanylacetaldehyde;2-(methylamino)ethanethiol?
The InChIKey is OZNYBNMBUBDVCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8OS.C3H9NS/c1-2-6-4-3-5;1-4-2-3-5/h3H,2,4H2,1H3;4-5H,2-3H2,1H3.
What are the key properties of 2-ethylsulfanylacetaldehyde;2-(methylamino)ethanethiol?
2-ethylsulfanylacetaldehyde;2-(methylamino)ethanethiol has a molecular weight of 195.35 g/mol, XLogP of 1.07, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanylacetaldehyde;2-(methylamino)ethanethiol is sourced from PubChem (CID 177209776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).