2-methyl-3-sulfanylpentanal

C6H12OS — CID 527435

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

About 2-methyl-3-sulfanylpentanal

2-methyl-3-sulfanylpentanal (PubChem CID 527435) has the molecular formula C6H12OS and a molecular weight of 132.23 g/mol. Its IUPAC name is 2-methyl-3-sulfanylpentanal.

Molecular Properties

Compound Name2-methyl-3-sulfanylpentanal
PubChem CID527435
Molecular FormulaC6H12OS
Molecular Weight132.23 g/mol
Exact Mass132.06
IUPAC Name2-methyl-3-sulfanylpentanal
SMILESCCC(S)C(C)C=O
InChIInChI=1S/C6H12OS/c1-3-6(8)5(2)4-7/h4-6,8H,3H2,1-2H3
InChIKeyFSAGSGCELJTQFN-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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Related Compounds

3-Mercaptopentanal
CID 527447
2-Thiopental
CID 20978981
3-Methyl-2-sulfanylbutanal
CID 22997578
4-Thiopentanal
CID 57077044
Methyl-thiopental
CID 76477103
3-Mercapto-2-butylpropanal
CID 527437
3-Mercapto-2-methylbutanal
CID 527439
2-(Methyl-mercaptomethyl)-isohexanal
CID 129627720
3-Mercapto-2-ethylpropanal
CID 527438
3-Methyl-2-sulfanylpentanal
CID 22997496
4-Methyl-5-sulfanylpentanal
CID 22997502
4-Methyl-2-sulfanylpentanal
CID 54498292

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-sulfanylpentanal?
The IUPAC name of 2-methyl-3-sulfanylpentanal (CID 527435) is 2-methyl-3-sulfanylpentanal.
What is the SMILES notation for 2-methyl-3-sulfanylpentanal?
The canonical SMILES for 2-methyl-3-sulfanylpentanal is CCC(S)C(C)C=O.
What is the InChIKey of 2-methyl-3-sulfanylpentanal?
The InChIKey is FSAGSGCELJTQFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12OS/c1-3-6(8)5(2)4-7/h4-6,8H,3H2,1-2H3.
What are the key properties of 2-methyl-3-sulfanylpentanal?
2-methyl-3-sulfanylpentanal 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-methyl-3-sulfanylpentanal is sourced from PubChem (CID 527435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).