2,3-dimethyl-4-sulfanylidenebutanal

C6H10OS — CID 87102945

IUPAC2,3-dimethyl-4-sulfanylidenebutanal
SMILESCC(C=O)C(C)C=S
InChIInChI=1S/C6H10OS/c1-5(3-7)6(2)4-8/h3-6H,1-2H3
InChIKeyLIFYQBFBVIPPJO-UHFFFAOYSA-N
MW130.21 g/mol
LogP1.46
Rot. Bonds3

About 2,3-dimethyl-4-sulfanylidenebutanal

2,3-dimethyl-4-sulfanylidenebutanal (PubChem CID 87102945) has the molecular formula C6H10OS and a molecular weight of 130.21 g/mol. Its IUPAC name is 2,3-dimethyl-4-sulfanylidenebutanal.

Molecular Properties

Compound Name2,3-dimethyl-4-sulfanylidenebutanal
PubChem CID87102945
Molecular FormulaC6H10OS
Molecular Weight130.21 g/mol
Exact Mass130.05
IUPAC Name2,3-dimethyl-4-sulfanylidenebutanal
SMILESCC(C=O)C(C)C=S
InChIInChI=1S/C6H10OS/c1-5(3-7)6(2)4-8/h3-6H,1-2H3
InChIKeyLIFYQBFBVIPPJO-UHFFFAOYSA-N
XLogP1.46
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.21
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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'}

Analyze 2,3-dimethyl-4-sulfanylidenebutanal 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

(2S,3S)-3-hydroxy-2-methylbutanal;yttrium
CID 59809466
(2R,3S)-2-hydroxy-3-methylbutanedial
CID 130749047
dichloromethane;2,3-dimethylbutanal
CID 174845738
2-methylpropanal;zirconium
CID 87321410
2-methylpropanal;titanium
CID 87093638
2-methylpropanethial;2-sulfanylbutanal
CID 174715892
(3S,4S)-3-hydroxy-4-methyl-5-oxopentanamide
CID 121479436
(2S)-3-amino-2-methyl-3-(methylamino)propanal
CID 163566594
(E)-2,3,4-trimethylhex-4-enal
CID 134888661
(2S)-2-fluoropropanal
CID 98007652
chloromethane;2-methylpropanal
CID 145351273
hydride;2-methylpropanal;rubidium(1+)
CID 173100636

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-4-sulfanylidenebutanal?
The IUPAC name of 2,3-dimethyl-4-sulfanylidenebutanal (CID 87102945) is 2,3-dimethyl-4-sulfanylidenebutanal.
What is the SMILES notation for 2,3-dimethyl-4-sulfanylidenebutanal?
The canonical SMILES for 2,3-dimethyl-4-sulfanylidenebutanal is CC(C=O)C(C)C=S.
What is the InChIKey of 2,3-dimethyl-4-sulfanylidenebutanal?
The InChIKey is LIFYQBFBVIPPJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10OS/c1-5(3-7)6(2)4-8/h3-6H,1-2H3.
What are the key properties of 2,3-dimethyl-4-sulfanylidenebutanal?
2,3-dimethyl-4-sulfanylidenebutanal has a molecular weight of 130.21 g/mol, XLogP of 1.46, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-4-sulfanylidenebutanal is sourced from PubChem (CID 87102945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).