4-(4-methyl-2-sulfanylidene-1,3-thiazolidin-3-yl)butanoic acid

C8H13NO2S2 — CID 87645397

IUPAC4-(4-methyl-2-sulfanylidene-1,3-thiazolidin-3-yl)butanoic acid
SMILESCC1CSC(=S)N1CCCC(=O)O
InChIInChI=1S/C8H13NO2S2/c1-6-5-13-8(12)9(6)4-2-3-7(10)11/h6H,2-5H2,1H3,(H,10,11)
InChIKeyXCACBDCAGWRSDI-UHFFFAOYSA-N
MW219.33 g/mol
LogP1.57
Rot. Bonds4

About 4-(4-methyl-2-sulfanylidene-1,3-thiazolidin-3-yl)butanoic acid

4-(4-methyl-2-sulfanylidene-1,3-thiazolidin-3-yl)butanoic acid (PubChem CID 87645397) has the molecular formula C8H13NO2S2 and a molecular weight of 219.33 g/mol. Its IUPAC name is 4-(4-methyl-2-sulfanylidene-1,3-thiazolidin-3-yl)butanoic acid.

Molecular Properties

Compound Name4-(4-methyl-2-sulfanylidene-1,3-thiazolidin-3-yl)butanoic acid
PubChem CID87645397
Molecular FormulaC8H13NO2S2
Molecular Weight219.33 g/mol
Exact Mass219.04
IUPAC Name4-(4-methyl-2-sulfanylidene-1,3-thiazolidin-3-yl)butanoic acid
SMILESCC1CSC(=S)N1CCCC(=O)O
InChIInChI=1S/C8H13NO2S2/c1-6-5-13-8(12)9(6)4-2-3-7(10)11/h6H,2-5H2,1H3,(H,10,11)
InChIKeyXCACBDCAGWRSDI-UHFFFAOYSA-N
XLogP1.57
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.33
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methyl-2-sulfanylidene-1,3-thiazolidin-3-yl)butanoic acid?
The IUPAC name of 4-(4-methyl-2-sulfanylidene-1,3-thiazolidin-3-yl)butanoic acid (CID 87645397) is 4-(4-methyl-2-sulfanylidene-1,3-thiazolidin-3-yl)butanoic acid.
What is the SMILES notation for 4-(4-methyl-2-sulfanylidene-1,3-thiazolidin-3-yl)butanoic acid?
The canonical SMILES for 4-(4-methyl-2-sulfanylidene-1,3-thiazolidin-3-yl)butanoic acid is CC1CSC(=S)N1CCCC(=O)O.
What is the InChIKey of 4-(4-methyl-2-sulfanylidene-1,3-thiazolidin-3-yl)butanoic acid?
The InChIKey is XCACBDCAGWRSDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO2S2/c1-6-5-13-8(12)9(6)4-2-3-7(10)11/h6H,2-5H2,1H3,(H,10,11).
What are the key properties of 4-(4-methyl-2-sulfanylidene-1,3-thiazolidin-3-yl)butanoic acid?
4-(4-methyl-2-sulfanylidene-1,3-thiazolidin-3-yl)butanoic acid has a molecular weight of 219.33 g/mol, XLogP of 1.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methyl-2-sulfanylidene-1,3-thiazolidin-3-yl)butanoic acid is sourced from PubChem (CID 87645397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).