3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoic acid

C8H11NO2S2 — CID 13052088

IUPAC3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoic acid
SMILESCc1nc(CSCCC(=O)O)cs1
InChIInChI=1S/C8H11NO2S2/c1-6-9-7(5-13-6)4-12-3-2-8(10)11/h5H,2-4H2,1H3,(H,10,11)
InChIKeyYGIHQGBOMZTPQT-UHFFFAOYSA-N
MW217.31 g/mol
LogP2.16
Rot. Bonds5

About 3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoic acid

3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoic acid (PubChem CID 13052088) has the molecular formula C8H11NO2S2 and a molecular weight of 217.31 g/mol. Its IUPAC name is 3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoic acid
PubChem CID13052088
Molecular FormulaC8H11NO2S2
Molecular Weight217.31 g/mol
Exact Mass217.02
IUPAC Name3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoic acid
SMILESCc1nc(CSCCC(=O)O)cs1
InChIInChI=1S/C8H11NO2S2/c1-6-9-7(5-13-6)4-12-3-2-8(10)11/h5H,2-4H2,1H3,(H,10,11)
InChIKeyYGIHQGBOMZTPQT-UHFFFAOYSA-N
XLogP2.16
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.31
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-Methyl-thiazol-2-ylsulfanyl)-acetic acid
CID 645306
Ethyl 2-(4-methyl-1,3-thiazol-2-yl)acetate
CID 574575
Methyl 2-(4-methyl-1,3-thiazol-2-yl)acetate
CID 7130900
4-Methyl-1,3-thiazole-2-carboxylic acid
CID 22499336
{[(2-Methyl-1,3-thiazol-4-yl)methyl]thio}acetic acid
CID 7131480
Tert-butyl 2-(4-methyl-1,3-thiazol-2-yl)acetate
CID 45792271
Sodium 2-(4-methyl-1,3-thiazol-2-yl)propanoate
CID 119031038
2-(4-Methylthiazol-2-yl)acetic acid
CID 4011301
3-(4-Methyl-1,3-thiazol-2-yl)propanoic acid
CID 28950260
Potassium 2-fluoro-2-(4-methyl-1,3-thiazol-2-yl)acetate
CID 75480791
Ethyl 2-(4-methyl-1,3-thiazol-2-ylthio)acetate
CID 717361
2-(4-Methyl-1,3-thiazol-2-yl)propanoic acid
CID 82598399

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoic acid?
The IUPAC name of 3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoic acid (CID 13052088) is 3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoic acid.
What is the SMILES notation for 3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoic acid?
The canonical SMILES for 3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoic acid is Cc1nc(CSCCC(=O)O)cs1.
What is the InChIKey of 3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoic acid?
The InChIKey is YGIHQGBOMZTPQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO2S2/c1-6-9-7(5-13-6)4-12-3-2-8(10)11/h5H,2-4H2,1H3,(H,10,11).
What are the key properties of 3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoic acid?
3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoic acid has a molecular weight of 217.31 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoic acid is sourced from PubChem (CID 13052088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).