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

C9H13NO2S2 — CID 105352893

IUPAC2-[(4-methyl-1,3-thiazol-2-yl)methylsulfanyl]butanoic acid
SMILESCCC(SCc1nc(C)cs1)C(=O)O
InChIInChI=1S/C9H13NO2S2/c1-3-7(9(11)12)13-5-8-10-6(2)4-14-8/h4,7H,3,5H2,1-2H3,(H,11,12)
InChIKeyFBDWXQCARUVNCD-UHFFFAOYSA-N
MW231.34 g/mol
LogP2.55
Rot. Bonds5

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

2-[(4-methyl-1,3-thiazol-2-yl)methylsulfanyl]butanoic acid (PubChem CID 105352893) has the molecular formula C9H13NO2S2 and a molecular weight of 231.34 g/mol. Its IUPAC name is 2-[(4-methyl-1,3-thiazol-2-yl)methylsulfanyl]butanoic acid.

Molecular Properties

Compound Name2-[(4-methyl-1,3-thiazol-2-yl)methylsulfanyl]butanoic acid
PubChem CID105352893
Molecular FormulaC9H13NO2S2
Molecular Weight231.34 g/mol
Exact Mass231.04
IUPAC Name2-[(4-methyl-1,3-thiazol-2-yl)methylsulfanyl]butanoic acid
SMILESCCC(SCc1nc(C)cs1)C(=O)O
InChIInChI=1S/C9H13NO2S2/c1-3-7(9(11)12)13-5-8-10-6(2)4-14-8/h4,7H,3,5H2,1-2H3,(H,11,12)
InChIKeyFBDWXQCARUVNCD-UHFFFAOYSA-N
XLogP2.55
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 ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-3-[(4-methyl-1,3-thiazol-2-yl)methylsulfanyl]propanoic acid
CID 96838041
2-[(4,5-dimethyl-1,3-thiazol-2-yl)methylsulfanyl]butanoic acid
CID 105352899
3-[(4-methyl-1,3-thiazol-2-yl)methylsulfanyl]butan-2-ol
CID 103773263
2-[(2-tert-butyl-1,3-thiazol-4-yl)methylsulfanyl]butanoic acid
CID 105352992
4-ethyl-1-(4-methyl-1,3-thiazol-2-yl)hexan-2-one
CID 82919513
CID 131842856
CID 131842856
2-(4-methyl-1,3-thiazol-2-yl)butanoic acid
CID 66752054
2-[(2,6-dimethylphenyl)methylsulfanyl]butanoic acid
CID 105352772
2-ethyl-4-methyl-1,3-thiazole
CID 27440
3-amino-4-methyl-1-(4-methyl-1,3-thiazol-2-yl)hexan-2-one
CID 116552853
2-[(5-methyl-3-pyridinyl)methylsulfanyl]butanoic acid
CID 102880302
2-(propan-2-ylsulfanylmethyl)-1,3-thiazole-4-carboxylic acid
CID 65134443

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyl-1,3-thiazol-2-yl)methylsulfanyl]butanoic acid?
The IUPAC name of 2-[(4-methyl-1,3-thiazol-2-yl)methylsulfanyl]butanoic acid (CID 105352893) is 2-[(4-methyl-1,3-thiazol-2-yl)methylsulfanyl]butanoic acid.
What is the SMILES notation for 2-[(4-methyl-1,3-thiazol-2-yl)methylsulfanyl]butanoic acid?
The canonical SMILES for 2-[(4-methyl-1,3-thiazol-2-yl)methylsulfanyl]butanoic acid is CCC(SCc1nc(C)cs1)C(=O)O.
What is the InChIKey of 2-[(4-methyl-1,3-thiazol-2-yl)methylsulfanyl]butanoic acid?
The InChIKey is FBDWXQCARUVNCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2S2/c1-3-7(9(11)12)13-5-8-10-6(2)4-14-8/h4,7H,3,5H2,1-2H3,(H,11,12).
What are the key properties of 2-[(4-methyl-1,3-thiazol-2-yl)methylsulfanyl]butanoic acid?
2-[(4-methyl-1,3-thiazol-2-yl)methylsulfanyl]butanoic acid has a molecular weight of 231.34 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyl-1,3-thiazol-2-yl)methylsulfanyl]butanoic acid is sourced from PubChem (CID 105352893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).