(1E)-1-(2,4-dimethylphenyl)buta-1,3-diene-1-sulfinate

C12H13O2S- — CID 146288783

IUPAC(1E)-1-(2,4-dimethylphenyl)buta-1,3-diene-1-sulfinate
SMILESC=C/C=C(\c1ccc(C)cc1C)S(=O)[O-]
InChIInChI=1S/C12H14O2S/c1-4-5-12(15(13)14)11-7-6-9(2)8-10(11)3/h4-8H,1H2,2-3H3,(H,13,14)/p-1/b12-5+
InChIKeySEEATUAMBMGKAT-LFYBBSHMSA-M
MW221.30 g/mol
LogP2.71
Rot. Bonds3

About (1E)-1-(2,4-dimethylphenyl)buta-1,3-diene-1-sulfinate

(1E)-1-(2,4-dimethylphenyl)buta-1,3-diene-1-sulfinate (PubChem CID 146288783) has the molecular formula C12H13O2S- and a molecular weight of 221.30 g/mol. Its IUPAC name is (1E)-1-(2,4-dimethylphenyl)buta-1,3-diene-1-sulfinate.

Molecular Properties

Compound Name(1E)-1-(2,4-dimethylphenyl)buta-1,3-diene-1-sulfinate
PubChem CID146288783
Molecular FormulaC12H13O2S-
Molecular Weight221.30 g/mol
Exact Mass221.06
IUPAC Name(1E)-1-(2,4-dimethylphenyl)buta-1,3-diene-1-sulfinate
SMILESC=C/C=C(\c1ccc(C)cc1C)S(=O)[O-]
InChIInChI=1S/C12H14O2S/c1-4-5-12(15(13)14)11-7-6-9(2)8-10(11)3/h4-8H,1H2,2-3H3,(H,13,14)/p-1/b12-5+
InChIKeySEEATUAMBMGKAT-LFYBBSHMSA-M
XLogP2.71
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Analyze (1E)-1-(2,4-dimethylphenyl)buta-1,3-diene-1-sulfinate 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

2,4-dimethyl-1-[(2Z)-penta-2,4-dien-2-yl]benzene
CID 168947702
(1Z)-1-(2,4-dimethylphenyl)buta-1,3-diene-1,2-diol
CID 146991450
1-[(Z)-but-2-en-2-yl]-2,4-dimethylbenzene;prop-1-ene
CID 143717580
1-[(Z)-but-2-en-2-yl]-2,4-dimethylbenzene;ethane;methane
CID 153374164
2-tert-butylsulfinyl-1-(2,4-dimethylphenyl)ethanone
CID 64639475
1-[1-(2,4-dimethylphenyl)-4-methylpenta-1,3-dienyl]-2,4-dimethylbenzene
CID 20657013
1-(2,4-dimethylphenyl)-2-fluoroprop-2-en-1-one
CID 11194655
(2,4-dimethylbenzoyl)-oxophosphanium
CID 151738944
(2,4-dimethylphenyl) sulfite
CID 57159721
5-[(1E)-1-(2,4-dimethylphenyl)buta-1,3-dienyl]sulfanyl-N-methyl-1,3,4-thiadiazol-2-amine
CID 142915593
1,4-dimethyl-2-[(1E)-1-phenylbuta-1,3-dienyl]benzene
CID 102501340
1-(2,4-dimethylphenyl)-2-pyridin-4-ylethanone
CID 55120466

Frequently Asked Questions

What is the IUPAC name of (1E)-1-(2,4-dimethylphenyl)buta-1,3-diene-1-sulfinate?
The IUPAC name of (1E)-1-(2,4-dimethylphenyl)buta-1,3-diene-1-sulfinate (CID 146288783) is (1E)-1-(2,4-dimethylphenyl)buta-1,3-diene-1-sulfinate.
What is the SMILES notation for (1E)-1-(2,4-dimethylphenyl)buta-1,3-diene-1-sulfinate?
The canonical SMILES for (1E)-1-(2,4-dimethylphenyl)buta-1,3-diene-1-sulfinate is C=C/C=C(\c1ccc(C)cc1C)S(=O)[O-].
What is the InChIKey of (1E)-1-(2,4-dimethylphenyl)buta-1,3-diene-1-sulfinate?
The InChIKey is SEEATUAMBMGKAT-LFYBBSHMSA-M. The full InChI is InChI=1S/C12H14O2S/c1-4-5-12(15(13)14)11-7-6-9(2)8-10(11)3/h4-8H,1H2,2-3H3,(H,13,14)/p-1/b12-5+.
What are the key properties of (1E)-1-(2,4-dimethylphenyl)buta-1,3-diene-1-sulfinate?
(1E)-1-(2,4-dimethylphenyl)buta-1,3-diene-1-sulfinate has a molecular weight of 221.30 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-(2,4-dimethylphenyl)buta-1,3-diene-1-sulfinate is sourced from PubChem (CID 146288783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).