2-[(2-tert-butyl-1,3-thiazol-4-yl)methylsulfanyl]butanoic acid

C12H19NO2S2 — CID 105352992

IUPAC2-[(2-tert-butyl-1,3-thiazol-4-yl)methylsulfanyl]butanoic acid
SMILESCCC(SCc1csc(C(C)(C)C)n1)C(=O)O
InChIInChI=1S/C12H19NO2S2/c1-5-9(10(14)15)16-6-8-7-17-11(13-8)12(2,3)4/h7,9H,5-6H2,1-4H3,(H,14,15)
InChIKeyDEOXFCDSAOSWDW-UHFFFAOYSA-N
MW273.42 g/mol
LogP3.54
Rot. Bonds5

About 2-[(2-tert-butyl-1,3-thiazol-4-yl)methylsulfanyl]butanoic acid

2-[(2-tert-butyl-1,3-thiazol-4-yl)methylsulfanyl]butanoic acid (PubChem CID 105352992) has the molecular formula C12H19NO2S2 and a molecular weight of 273.42 g/mol. Its IUPAC name is 2-[(2-tert-butyl-1,3-thiazol-4-yl)methylsulfanyl]butanoic acid.

Molecular Properties

Compound Name2-[(2-tert-butyl-1,3-thiazol-4-yl)methylsulfanyl]butanoic acid
PubChem CID105352992
Molecular FormulaC12H19NO2S2
Molecular Weight273.42 g/mol
Exact Mass273.09
IUPAC Name2-[(2-tert-butyl-1,3-thiazol-4-yl)methylsulfanyl]butanoic acid
SMILESCCC(SCc1csc(C(C)(C)C)n1)C(=O)O
InChIInChI=1S/C12H19NO2S2/c1-5-9(10(14)15)16-6-8-7-17-11(13-8)12(2,3)4/h7,9H,5-6H2,1-4H3,(H,14,15)
InChIKeyDEOXFCDSAOSWDW-UHFFFAOYSA-N
XLogP3.54
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.42
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2-tert-butyl-1,3-thiazol-4-yl)methylsulfanyl]-2-methylpropanoic acid
CID 64914510
2-[(4-methyl-1,3-thiazol-2-yl)methylsulfanyl]butanoic acid
CID 105352893
2-[[2-(2-tert-butyl-1,3-thiazol-4-yl)acetyl]amino]butanoic acid
CID 119224216
2-[(4-tert-butylphenyl)methylsulfanyl]butanoic acid
CID 57355922
(2S,3S)-2-[[2-(2-tert-butyl-1,3-thiazol-4-yl)acetyl]amino]-3-methylpentanoic acid
CID 119194455
4-[(2-tert-butyl-1,3-thiazol-4-yl)methylsulfanyl]thiophene-2-carboxylic acid
CID 79140151
2,5-bis[(2-tert-butyl-1,3-thiazol-4-yl)methylsulfanyl]-1,3,4-thiadiazole
CID 55665665
3-[2-(2-tert-butyl-1,3-thiazol-4-yl)ethylamino]-2-methyl-3-oxopropanoic acid
CID 122066295
(2R)-2-[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]-4-methylpentanoic acid
CID 120511468
methyl 2-[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]-2-methylpropanoate
CID 115609824
2-(2-tert-butyl-1,3-thiazol-4-yl)-N-[(2R)-1-methoxybutan-2-yl]acetamide
CID 95773781
2-[(2-tert-butyl-1,3-thiazol-4-yl)methyl-propan-2-ylamino]acetic acid
CID 60839641

Frequently Asked Questions

What is the IUPAC name of 2-[(2-tert-butyl-1,3-thiazol-4-yl)methylsulfanyl]butanoic acid?
The IUPAC name of 2-[(2-tert-butyl-1,3-thiazol-4-yl)methylsulfanyl]butanoic acid (CID 105352992) is 2-[(2-tert-butyl-1,3-thiazol-4-yl)methylsulfanyl]butanoic acid.
What is the SMILES notation for 2-[(2-tert-butyl-1,3-thiazol-4-yl)methylsulfanyl]butanoic acid?
The canonical SMILES for 2-[(2-tert-butyl-1,3-thiazol-4-yl)methylsulfanyl]butanoic acid is CCC(SCc1csc(C(C)(C)C)n1)C(=O)O.
What is the InChIKey of 2-[(2-tert-butyl-1,3-thiazol-4-yl)methylsulfanyl]butanoic acid?
The InChIKey is DEOXFCDSAOSWDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2S2/c1-5-9(10(14)15)16-6-8-7-17-11(13-8)12(2,3)4/h7,9H,5-6H2,1-4H3,(H,14,15).
What are the key properties of 2-[(2-tert-butyl-1,3-thiazol-4-yl)methylsulfanyl]butanoic acid?
2-[(2-tert-butyl-1,3-thiazol-4-yl)methylsulfanyl]butanoic acid has a molecular weight of 273.42 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-tert-butyl-1,3-thiazol-4-yl)methylsulfanyl]butanoic acid is sourced from PubChem (CID 105352992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).