2-ethyl-3-sulfanylbutanal

C6H12OS — CID 87102848

IUPAC2-ethyl-3-sulfanylbutanal
SMILESCCC(C=O)C(C)S
InChIInChI=1S/C6H12OS/c1-3-6(4-7)5(2)8/h4-6,8H,3H2,1-2H3
InChIKeyZELFMGWTBWRHJS-UHFFFAOYSA-N
MW132.23 g/mol
LogP1.53
Rot. Bonds3

About 2-ethyl-3-sulfanylbutanal

2-ethyl-3-sulfanylbutanal (PubChem CID 87102848) has the molecular formula C6H12OS and a molecular weight of 132.23 g/mol. Its IUPAC name is 2-ethyl-3-sulfanylbutanal.

Molecular Properties

Compound Name2-ethyl-3-sulfanylbutanal
PubChem CID87102848
Molecular FormulaC6H12OS
Molecular Weight132.23 g/mol
Exact Mass132.06
IUPAC Name2-ethyl-3-sulfanylbutanal
SMILESCCC(C=O)C(C)S
InChIInChI=1S/C6H12OS/c1-3-6(4-7)5(2)8/h4-6,8H,3H2,1-2H3
InChIKeyZELFMGWTBWRHJS-UHFFFAOYSA-N
XLogP1.53
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.23
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-sulfanylbutanal?
The IUPAC name of 2-ethyl-3-sulfanylbutanal (CID 87102848) is 2-ethyl-3-sulfanylbutanal.
What is the SMILES notation for 2-ethyl-3-sulfanylbutanal?
The canonical SMILES for 2-ethyl-3-sulfanylbutanal is CCC(C=O)C(C)S.
What is the InChIKey of 2-ethyl-3-sulfanylbutanal?
The InChIKey is ZELFMGWTBWRHJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12OS/c1-3-6(4-7)5(2)8/h4-6,8H,3H2,1-2H3.
What are the key properties of 2-ethyl-3-sulfanylbutanal?
2-ethyl-3-sulfanylbutanal has a molecular weight of 132.23 g/mol, XLogP of 1.53, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-sulfanylbutanal is sourced from PubChem (CID 87102848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).