Acetic acid, 2,2'-(piperonylidenedithio)di-

C12H12O6S2 — CID 36986

IUPAC2-[1,3-benzodioxol-5-yl(carboxymethylsulfanyl)methyl]sulfanylacetic acid
SMILESC1OC2=C(O1)C=C(C=C2)C(SCC(=O)O)SCC(=O)O
InChIInChI=1S/C12H12O6S2/c13-10(14)4-19-12(20-5-11(15)16)7-1-2-8-9(3-7)18-6-17-8/h1-3,12H,4-6H2,(H,13,14)(H,15,16)
InChIKeyVNAYOZFFVJKRMJ-UHFFFAOYSA-N
MW316.40 g/mol
LogP2.40
Rot. Bonds7

About Acetic acid, 2,2'-(piperonylidenedithio)di-

Acetic acid, 2,2'-(piperonylidenedithio)di- (PubChem CID 36986) has the molecular formula C12H12O6S2 and a molecular weight of 316.40 g/mol. Its IUPAC name is 2-[1,3-benzodioxol-5-yl(carboxymethylsulfanyl)methyl]sulfanylacetic acid.

Molecular Properties

Compound NameAcetic acid, 2,2'-(piperonylidenedithio)di-
PubChem CID36986
Molecular FormulaC12H12O6S2
Molecular Weight316.40 g/mol
Exact Mass316.01
IUPAC Name2-[1,3-benzodioxol-5-yl(carboxymethylsulfanyl)methyl]sulfanylacetic acid
SMILESC1OC2=C(O1)C=C(C=C2)C(SCC(=O)O)SCC(=O)O
InChIInChI=1S/C12H12O6S2/c13-10(14)4-19-12(20-5-11(15)16)7-1-2-8-9(3-7)18-6-17-8/h1-3,12H,4-6H2,(H,13,14)(H,15,16)
InChIKeyVNAYOZFFVJKRMJ-UHFFFAOYSA-N
XLogP2.40
TPSA144.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms20
Complexity346

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze Acetic acid, 2,2'-(piperonylidenedithio)di- 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

Sulfoxide
CID 8442
Methyl Piperate
CID 9921021
3-(Benzodioxol-5-yl)propionic acid
CID 64810
3,4-Methylenedioxycinnamic acid
CID 643181
Piperic acid
CID 5370536
trans-3,4-(Methylenedioxy)cinnamic acid
CID 1551043
5-(1,3-Benzodioxol-5-yl)-2,4-pentadienoic acid
CID 94305
1,3-Benzodioxole, 5-ethenyl-
CID 138986
methyl (E)-3-(1,3-benzodioxol-5-yl)-2-propenoate
CID 736823
5,6-Dehydromethysticin
CID 11043897
4-(1,3-Dithiolan-2-yl)-2-methoxyphenol
CID 2474337
5-(Bis(phenylthio)methyl)-1,3-benzodioxole
CID 237752

Frequently Asked Questions

What is the IUPAC name of Acetic acid, 2,2'-(piperonylidenedithio)di-?
The IUPAC name of Acetic acid, 2,2'-(piperonylidenedithio)di- (CID 36986) is 2-[1,3-benzodioxol-5-yl(carboxymethylsulfanyl)methyl]sulfanylacetic acid.
What is the SMILES notation for Acetic acid, 2,2'-(piperonylidenedithio)di-?
The canonical SMILES for Acetic acid, 2,2'-(piperonylidenedithio)di- is C1OC2=C(O1)C=C(C=C2)C(SCC(=O)O)SCC(=O)O.
What is the InChIKey of Acetic acid, 2,2'-(piperonylidenedithio)di-?
The InChIKey is VNAYOZFFVJKRMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O6S2/c13-10(14)4-19-12(20-5-11(15)16)7-1-2-8-9(3-7)18-6-17-8/h1-3,12H,4-6H2,(H,13,14)(H,15,16).
What are the key properties of Acetic acid, 2,2'-(piperonylidenedithio)di-?
Acetic acid, 2,2'-(piperonylidenedithio)di- has a molecular weight of 316.40 g/mol, XLogP of 2.40, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for Acetic acid, 2,2'-(piperonylidenedithio)di- is sourced from PubChem (CID 36986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).