3-(1,3-benzodioxol-5-yl)-2-sulfanylidenepropanoic acid

C10H8O4S — CID 601441

IUPAC3-(1,3-benzodioxol-5-yl)-2-sulfanylidenepropanoic acid
SMILESO=C(O)C(=S)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C10H8O4S/c11-10(12)9(15)4-6-1-2-7-8(3-6)14-5-13-7/h1-3H,4-5H2,(H,11,12)
InChIKeyBNXBSRIVZJUTID-UHFFFAOYSA-N
MW224.24 g/mol
LogP1.41
Rot. Bonds3

About 3-(1,3-benzodioxol-5-yl)-2-sulfanylidenepropanoic acid

3-(1,3-benzodioxol-5-yl)-2-sulfanylidenepropanoic acid (PubChem CID 601441) has the molecular formula C10H8O4S and a molecular weight of 224.24 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-2-sulfanylidenepropanoic acid.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-2-sulfanylidenepropanoic acid
PubChem CID601441
Molecular FormulaC10H8O4S
Molecular Weight224.24 g/mol
Exact Mass224.01
IUPAC Name3-(1,3-benzodioxol-5-yl)-2-sulfanylidenepropanoic acid
SMILESO=C(O)C(=S)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C10H8O4S/c11-10(12)9(15)4-6-1-2-7-8(3-6)14-5-13-7/h1-3H,4-5H2,(H,11,12)
InChIKeyBNXBSRIVZJUTID-UHFFFAOYSA-N
XLogP1.41
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.24
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-(1,3-benzodioxol-5-yl)acetic acid;hydrochloride
CID 67706541
2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]acetic acid
CID 82291803
2-(1,3-benzodioxol-5-yl)-1-cyclobutylethanone
CID 168896088
2-(1,3-benzodioxol-5-yl)-N',N'-dimethylacetohydrazide
CID 116847425
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetate
CID 7443094
3-(1,3-benzodioxol-5-yl)-2-methylpropanoic acid
CID 19614615
1-(1,3-benzodioxol-5-yl)-3-phenylphosphanylpropan-2-one
CID 158526920
[1-amino-2-(1,3-benzodioxol-5-yl)ethylidene]azanium
CID 6346816
(E)-4-(1,3-benzodioxol-5-ylmethylamino)-2-methyl-4-oxobut-2-enoic acid
CID 148609820
2-[(1,3-benzodioxol-5-ylmethylamino)methyl]prop-2-enoic acid
CID 103249774
2-(1,3-benzodioxol-5-yl)-N-(methylcarbamoyl)acetamide
CID 11770451
2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-3-methylbutanoic acid
CID 119348408

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-2-sulfanylidenepropanoic acid?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-2-sulfanylidenepropanoic acid (CID 601441) is 3-(1,3-benzodioxol-5-yl)-2-sulfanylidenepropanoic acid.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-2-sulfanylidenepropanoic acid?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-2-sulfanylidenepropanoic acid is O=C(O)C(=S)Cc1ccc2c(c1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-2-sulfanylidenepropanoic acid?
The InChIKey is BNXBSRIVZJUTID-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8O4S/c11-10(12)9(15)4-6-1-2-7-8(3-6)14-5-13-7/h1-3H,4-5H2,(H,11,12).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-2-sulfanylidenepropanoic acid?
3-(1,3-benzodioxol-5-yl)-2-sulfanylidenepropanoic acid has a molecular weight of 224.24 g/mol, XLogP of 1.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-2-sulfanylidenepropanoic acid is sourced from PubChem (CID 601441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).