2-methylpropanethial;2-sulfanylbutanal

C8H16OS2 — CID 174715892

IUPAC2-methylpropanethial;2-sulfanylbutanal
SMILESCC(C)C=S.CCC(S)C=O
InChIInChI=1S/C4H8OS.C4H8S/c1-2-4(6)3-5;1-4(2)3-5/h3-4,6H,2H2,1H3;3-4H,1-2H3
InChIKeyAOXBKPHOQRHXQM-UHFFFAOYSA-N
MW192.35 g/mol
LogP2.54
Rot. Bonds3

About 2-methylpropanethial;2-sulfanylbutanal

2-methylpropanethial;2-sulfanylbutanal (PubChem CID 174715892) has the molecular formula C8H16OS2 and a molecular weight of 192.35 g/mol. Its IUPAC name is 2-methylpropanethial;2-sulfanylbutanal.

Molecular Properties

Compound Name2-methylpropanethial;2-sulfanylbutanal
PubChem CID174715892
Molecular FormulaC8H16OS2
Molecular Weight192.35 g/mol
Exact Mass192.06
IUPAC Name2-methylpropanethial;2-sulfanylbutanal
SMILESCC(C)C=S.CCC(S)C=O
InChIInChI=1S/C4H8OS.C4H8S/c1-2-4(6)3-5;1-4(2)3-5/h3-4,6H,2H2,1H3;3-4H,1-2H3
InChIKeyAOXBKPHOQRHXQM-UHFFFAOYSA-N
XLogP2.54
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.35
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-methylpropanethial;2-sulfanylbutanal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,5-bis(sulfanyl)hexanedial
CID 22094701
2-sulfanyltridecanal
CID 134564742
2,3-dimethyl-4-sulfanylidenebutanal
CID 87102945
2-methylpropanal;zirconium
CID 87321410
2-methylpropanal;titanium
CID 87093638
2-ethyl-4-sulfanylidenebutanal;2-methylidenebutanal
CID 87301215
(2S)-2-ethylpentanal
CID 71368973
3-sulfanylpentanal
CID 527447
hydride;2-methylpropanal;rubidium(1+)
CID 173100636
chloromethane;2-methylpropanal
CID 145351273
hydrogen peroxide;2-methylpropanal
CID 174448714
(2R,3R)-2-hydroxy-3-methylpentanal
CID 89028923

Frequently Asked Questions

What is the IUPAC name of 2-methylpropanethial;2-sulfanylbutanal?
The IUPAC name of 2-methylpropanethial;2-sulfanylbutanal (CID 174715892) is 2-methylpropanethial;2-sulfanylbutanal.
What is the SMILES notation for 2-methylpropanethial;2-sulfanylbutanal?
The canonical SMILES for 2-methylpropanethial;2-sulfanylbutanal is CC(C)C=S.CCC(S)C=O.
What is the InChIKey of 2-methylpropanethial;2-sulfanylbutanal?
The InChIKey is AOXBKPHOQRHXQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8OS.C4H8S/c1-2-4(6)3-5;1-4(2)3-5/h3-4,6H,2H2,1H3;3-4H,1-2H3.
What are the key properties of 2-methylpropanethial;2-sulfanylbutanal?
2-methylpropanethial;2-sulfanylbutanal has a molecular weight of 192.35 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropanethial;2-sulfanylbutanal is sourced from PubChem (CID 174715892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).