2-methyl-5-[(4-methyl-1,2,5-oxadiazol-3-yl)methylsulfanyl]benzoic acid

C12H12N2O3S — CID 113371748

IUPAC2-methyl-5-[(4-methyl-1,2,5-oxadiazol-3-yl)methylsulfanyl]benzoic acid
SMILESCc1ccc(SCc2nonc2C)cc1C(=O)O
InChIInChI=1S/C12H12N2O3S/c1-7-3-4-9(5-10(7)12(15)16)18-6-11-8(2)13-17-14-11/h3-5H,6H2,1-2H3,(H,15,16)
InChIKeyYFEUCRVYYDLHCB-UHFFFAOYSA-N
MW264.31 g/mol
LogP2.68
Rot. Bonds4

About 2-methyl-5-[(4-methyl-1,2,5-oxadiazol-3-yl)methylsulfanyl]benzoic acid

2-methyl-5-[(4-methyl-1,2,5-oxadiazol-3-yl)methylsulfanyl]benzoic acid (PubChem CID 113371748) has the molecular formula C12H12N2O3S and a molecular weight of 264.31 g/mol. Its IUPAC name is 2-methyl-5-[(4-methyl-1,2,5-oxadiazol-3-yl)methylsulfanyl]benzoic acid.

Molecular Properties

Compound Name2-methyl-5-[(4-methyl-1,2,5-oxadiazol-3-yl)methylsulfanyl]benzoic acid
PubChem CID113371748
Molecular FormulaC12H12N2O3S
Molecular Weight264.31 g/mol
Exact Mass264.06
IUPAC Name2-methyl-5-[(4-methyl-1,2,5-oxadiazol-3-yl)methylsulfanyl]benzoic acid
SMILESCc1ccc(SCc2nonc2C)cc1C(=O)O
InChIInChI=1S/C12H12N2O3S/c1-7-3-4-9(5-10(7)12(15)16)18-6-11-8(2)13-17-14-11/h3-5H,6H2,1-2H3,(H,15,16)
InChIKeyYFEUCRVYYDLHCB-UHFFFAOYSA-N
XLogP2.68
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-5-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoic acid
CID 113371755
5-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-2-methylbenzoic acid
CID 113371772
5-[(2,6-dichloro-3-pyridinyl)methylsulfanyl]-2-methylbenzoic acid
CID 106993416
5-[(2-fluorophenyl)methylsulfanyl]-2-methylbenzoic acid
CID 113371729
3-methyl-4-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]benzoic acid
CID 107673641
5-(dimethylaminosulfanyl)-2-methylbenzoic acid
CID 162730846
5-(2-tert-butylsulfonylethylsulfanyl)-2-methylbenzoic acid
CID 106721901
2-methyl-5-[(2-oxo-1,3-oxazolidin-5-yl)methylsulfanyl]benzoic acid
CID 113371753
2-bromo-5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzoic acid
CID 113371512
2-methyl-5-[(5-oxopyrrolidin-2-yl)methylsulfanyl]benzoic acid
CID 107529025
5-[[2-[(4-tert-butylbenzoyl)amino]-1,3-thiazol-5-yl]methylsulfanyl]-2-methylbenzoic acid
CID 22170438
2-methyl-5-(1-oxaspiro[4.4]nonan-2-ylmethylsulfanyl)benzoic acid
CID 102896294

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[(4-methyl-1,2,5-oxadiazol-3-yl)methylsulfanyl]benzoic acid?
The IUPAC name of 2-methyl-5-[(4-methyl-1,2,5-oxadiazol-3-yl)methylsulfanyl]benzoic acid (CID 113371748) is 2-methyl-5-[(4-methyl-1,2,5-oxadiazol-3-yl)methylsulfanyl]benzoic acid.
What is the SMILES notation for 2-methyl-5-[(4-methyl-1,2,5-oxadiazol-3-yl)methylsulfanyl]benzoic acid?
The canonical SMILES for 2-methyl-5-[(4-methyl-1,2,5-oxadiazol-3-yl)methylsulfanyl]benzoic acid is Cc1ccc(SCc2nonc2C)cc1C(=O)O.
What is the InChIKey of 2-methyl-5-[(4-methyl-1,2,5-oxadiazol-3-yl)methylsulfanyl]benzoic acid?
The InChIKey is YFEUCRVYYDLHCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3S/c1-7-3-4-9(5-10(7)12(15)16)18-6-11-8(2)13-17-14-11/h3-5H,6H2,1-2H3,(H,15,16).
What are the key properties of 2-methyl-5-[(4-methyl-1,2,5-oxadiazol-3-yl)methylsulfanyl]benzoic acid?
2-methyl-5-[(4-methyl-1,2,5-oxadiazol-3-yl)methylsulfanyl]benzoic acid has a molecular weight of 264.31 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[(4-methyl-1,2,5-oxadiazol-3-yl)methylsulfanyl]benzoic acid is sourced from PubChem (CID 113371748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).