2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetic acid

C8H11NO3S — CID 2106598

IUPAC2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetic acid
SMILESCc1noc(C)c1CSCC(=O)O
InChIInChI=1S/C8H11NO3S/c1-5-7(6(2)12-9-5)3-13-4-8(10)11/h3-4H2,1-2H3,(H,10,11)
InChIKeyUFJHCGXCDQLCMZ-UHFFFAOYSA-N
MW201.25 g/mol
LogP1.61
Rot. Bonds4

About 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetic acid

2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetic acid (PubChem CID 2106598) has the molecular formula C8H11NO3S and a molecular weight of 201.25 g/mol. Its IUPAC name is 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetic acid
PubChem CID2106598
Molecular FormulaC8H11NO3S
Molecular Weight201.25 g/mol
Exact Mass201.05
IUPAC Name2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetic acid
SMILESCc1noc(C)c1CSCC(=O)O
InChIInChI=1S/C8H11NO3S/c1-5-7(6(2)12-9-5)3-13-4-8(10)11/h3-4H2,1-2H3,(H,10,11)
InChIKeyUFJHCGXCDQLCMZ-UHFFFAOYSA-N
XLogP1.61
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.25
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-ethylacetamide
CID 60623814
N-tert-butyl-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide
CID 51139661
(2S)-2-amino-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]propanoic acid
CID 107773582
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1-piperidin-1-ylethanone
CID 60623834
N-cyano-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide
CID 79194350
3-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]amino]-2-methylpropanoic acid
CID 62674245
N-cyclopropyl-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide
CID 18105931
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1-(4-methylpiperazin-1-yl)ethanone
CID 60623823
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N,N-bis(2-methylpropyl)acetamide
CID 84603513
2-[1-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]azetidin-3-yl]propanoic acid
CID 116681430
(2S)-2-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]amino]-4-hydroxybutanoic acid
CID 107822176
(2R)-2-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]amino]-4-methylpentanoic acid
CID 78975778

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetic acid?
The IUPAC name of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetic acid (CID 2106598) is 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetic acid.
What is the SMILES notation for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetic acid?
The canonical SMILES for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetic acid is Cc1noc(C)c1CSCC(=O)O.
What is the InChIKey of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetic acid?
The InChIKey is UFJHCGXCDQLCMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO3S/c1-5-7(6(2)12-9-5)3-13-4-8(10)11/h3-4H2,1-2H3,(H,10,11).
What are the key properties of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetic acid?
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetic acid has a molecular weight of 201.25 g/mol, XLogP of 1.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetic acid is sourced from PubChem (CID 2106598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).