2-ethyl-2-(1,3-thiazol-2-ylsulfanyl)butanoic acid

C9H13NO2S2 — CID 114993374

IUPAC2-ethyl-2-(1,3-thiazol-2-ylsulfanyl)butanoic acid
SMILESCCC(CC)(Sc1nccs1)C(=O)O
InChIInChI=1S/C9H13NO2S2/c1-3-9(4-2,7(11)12)14-8-10-5-6-13-8/h5-6H,3-4H2,1-2H3,(H,11,12)
InChIKeyIWMMDWAKIONJIM-UHFFFAOYSA-N
MW231.34 g/mol
LogP2.88
Rot. Bonds5

About 2-ethyl-2-(1,3-thiazol-2-ylsulfanyl)butanoic acid

2-ethyl-2-(1,3-thiazol-2-ylsulfanyl)butanoic acid (PubChem CID 114993374) has the molecular formula C9H13NO2S2 and a molecular weight of 231.34 g/mol. Its IUPAC name is 2-ethyl-2-(1,3-thiazol-2-ylsulfanyl)butanoic acid.

Molecular Properties

Compound Name2-ethyl-2-(1,3-thiazol-2-ylsulfanyl)butanoic acid
PubChem CID114993374
Molecular FormulaC9H13NO2S2
Molecular Weight231.34 g/mol
Exact Mass231.04
IUPAC Name2-ethyl-2-(1,3-thiazol-2-ylsulfanyl)butanoic acid
SMILESCCC(CC)(Sc1nccs1)C(=O)O
InChIInChI=1S/C9H13NO2S2/c1-3-9(4-2,7(11)12)14-8-10-5-6-13-8/h5-6H,3-4H2,1-2H3,(H,11,12)
InChIKeyIWMMDWAKIONJIM-UHFFFAOYSA-N
XLogP2.88
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}

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Related Compounds

2-methyl-2-(1,3-thiazol-2-yl)butanoic acid
CID 130545087
2-ethyl-2-pyridin-2-ylsulfanylbutanoic acid
CID 114987627
1,3-thiazol-2-ylsulfanylformic acid
CID 88841214
2-ethyl-2-(methylamino)-5-(1,3-thiazol-2-ylsulfanyl)pentanoic acid
CID 106807442
2-(ethylamino)-2-methyl-4-(1,3-thiazol-2-ylsulfanyl)pentanoic acid
CID 64702709
2-methoxy-N,N-dimethyl-2-(1,3-thiazol-2-ylsulfanyl)propanamide
CID 21486884
ethyl 2-(1,3-thiazol-2-ylsulfanyl)acetate
CID 60658748
2-(1,3-thiazol-2-ylsulfanyl)butanamide
CID 62900689
2-methyl-2-[2-(1,3-thiazol-2-yl)propan-2-ylcarbamoylamino]butanoic acid
CID 114131819
(E)-3-(1,3-thiazol-2-ylsulfanyl)prop-2-enoic acid
CID 18002505
(2R)-2-amino-2-(1,3-thiazol-2-yl)propanoic acid
CID 66644727
3-bromo-5-(1,3-thiazol-2-ylsulfanyl)benzoic acid
CID 102823822

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-(1,3-thiazol-2-ylsulfanyl)butanoic acid?
The IUPAC name of 2-ethyl-2-(1,3-thiazol-2-ylsulfanyl)butanoic acid (CID 114993374) is 2-ethyl-2-(1,3-thiazol-2-ylsulfanyl)butanoic acid.
What is the SMILES notation for 2-ethyl-2-(1,3-thiazol-2-ylsulfanyl)butanoic acid?
The canonical SMILES for 2-ethyl-2-(1,3-thiazol-2-ylsulfanyl)butanoic acid is CCC(CC)(Sc1nccs1)C(=O)O.
What is the InChIKey of 2-ethyl-2-(1,3-thiazol-2-ylsulfanyl)butanoic acid?
The InChIKey is IWMMDWAKIONJIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2S2/c1-3-9(4-2,7(11)12)14-8-10-5-6-13-8/h5-6H,3-4H2,1-2H3,(H,11,12).
What are the key properties of 2-ethyl-2-(1,3-thiazol-2-ylsulfanyl)butanoic acid?
2-ethyl-2-(1,3-thiazol-2-ylsulfanyl)butanoic acid has a molecular weight of 231.34 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-(1,3-thiazol-2-ylsulfanyl)butanoic acid is sourced from PubChem (CID 114993374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).