2-[(4-Methyl-1,3-oxazol-2-yl)sulfanyl]cyclobutane-1-carboxylic acid

C9H11NO3S — CID 106920842

IUPAC2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]cyclobutane-1-carboxylic acid
SMILESCC1=COC(=N1)SC2CCC2C(=O)O
InChIInChI=1S/C9H11NO3S/c1-5-4-13-9(10-5)14-7-3-2-6(7)8(11)12/h4,6-7H,2-3H2,1H3,(H,11,12)
InChIKeyRHZPABPUVKGRSI-UHFFFAOYSA-N
MW213.26 g/mol
LogP1.70
Rot. Bonds3

About 2-[(4-Methyl-1,3-oxazol-2-yl)sulfanyl]cyclobutane-1-carboxylic acid

2-[(4-Methyl-1,3-oxazol-2-yl)sulfanyl]cyclobutane-1-carboxylic acid (PubChem CID 106920842) has the molecular formula C9H11NO3S and a molecular weight of 213.26 g/mol. Its IUPAC name is 2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name2-[(4-Methyl-1,3-oxazol-2-yl)sulfanyl]cyclobutane-1-carboxylic acid
PubChem CID106920842
Molecular FormulaC9H11NO3S
Molecular Weight213.26 g/mol
Exact Mass213.05
IUPAC Name2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]cyclobutane-1-carboxylic acid
SMILESCC1=COC(=N1)SC2CCC2C(=O)O
InChIInChI=1S/C9H11NO3S/c1-5-4-13-9(10-5)14-7-3-2-6(7)8(11)12/h4,6-7H,2-3H2,1H3,(H,11,12)
InChIKeyRHZPABPUVKGRSI-UHFFFAOYSA-N
XLogP1.70
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity236

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.26
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-Methyl-1,3-oxazol-2-yl)sulfanyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 2-[(4-Methyl-1,3-oxazol-2-yl)sulfanyl]cyclobutane-1-carboxylic acid (CID 106920842) is 2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 2-[(4-Methyl-1,3-oxazol-2-yl)sulfanyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 2-[(4-Methyl-1,3-oxazol-2-yl)sulfanyl]cyclobutane-1-carboxylic acid is CC1=COC(=N1)SC2CCC2C(=O)O.
What is the InChIKey of 2-[(4-Methyl-1,3-oxazol-2-yl)sulfanyl]cyclobutane-1-carboxylic acid?
The InChIKey is RHZPABPUVKGRSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3S/c1-5-4-13-9(10-5)14-7-3-2-6(7)8(11)12/h4,6-7H,2-3H2,1H3,(H,11,12).
What are the key properties of 2-[(4-Methyl-1,3-oxazol-2-yl)sulfanyl]cyclobutane-1-carboxylic acid?
2-[(4-Methyl-1,3-oxazol-2-yl)sulfanyl]cyclobutane-1-carboxylic acid has a molecular weight of 213.26 g/mol, XLogP of 1.70, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-Methyl-1,3-oxazol-2-yl)sulfanyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 106920842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).