2-methyl-3-sulfanylbutanal

C5H10OS — CID 527439

IUPAC2-methyl-3-sulfanylbutanal
SMILESCC(S)C(C)C=O
InChIInChI=1S/C5H10OS/c1-4(3-6)5(2)7/h3-5,7H,1-2H3
InChIKeyGLNQOYSTMOFRHJ-UHFFFAOYSA-N
MW118.20 g/mol
LogP1.14
Rot. Bonds2

About 2-methyl-3-sulfanylbutanal

2-methyl-3-sulfanylbutanal (PubChem CID 527439) has the molecular formula C5H10OS and a molecular weight of 118.20 g/mol. Its IUPAC name is 2-methyl-3-sulfanylbutanal.

Molecular Properties

Compound Name2-methyl-3-sulfanylbutanal
PubChem CID527439
Molecular FormulaC5H10OS
Molecular Weight118.20 g/mol
Exact Mass118.05
IUPAC Name2-methyl-3-sulfanylbutanal
SMILESCC(S)C(C)C=O
InChIInChI=1S/C5H10OS/c1-4(3-6)5(2)7/h3-5,7H,1-2H3
InChIKeyGLNQOYSTMOFRHJ-UHFFFAOYSA-N
XLogP1.14
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500118.20
LogP ≤ 51.14
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-methyl-3-sulfanylbutanal?
The IUPAC name of 2-methyl-3-sulfanylbutanal (CID 527439) is 2-methyl-3-sulfanylbutanal.
What is the SMILES notation for 2-methyl-3-sulfanylbutanal?
The canonical SMILES for 2-methyl-3-sulfanylbutanal is CC(S)C(C)C=O.
What is the InChIKey of 2-methyl-3-sulfanylbutanal?
The InChIKey is GLNQOYSTMOFRHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10OS/c1-4(3-6)5(2)7/h3-5,7H,1-2H3.
What are the key properties of 2-methyl-3-sulfanylbutanal?
2-methyl-3-sulfanylbutanal has a molecular weight of 118.20 g/mol, XLogP of 1.14, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-sulfanylbutanal is sourced from PubChem (CID 527439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).