2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]acetic acid

C12H12N2O3S — CID 43352231

IUPAC2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]acetic acid
SMILESCc1cccc(-c2nnc(CSCC(=O)O)o2)c1
InChIInChI=1S/C12H12N2O3S/c1-8-3-2-4-9(5-8)12-14-13-10(17-12)6-18-7-11(15)16/h2-5H,6-7H2,1H3,(H,15,16)
InChIKeyKIANFTAYGBEMKR-UHFFFAOYSA-N
MW264.31 g/mol
LogP2.36
Rot. Bonds5

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

2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]acetic acid (PubChem CID 43352231) has the molecular formula C12H12N2O3S and a molecular weight of 264.31 g/mol. Its IUPAC name is 2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]acetic acid
PubChem CID43352231
Molecular FormulaC12H12N2O3S
Molecular Weight264.31 g/mol
Exact Mass264.06
IUPAC Name2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]acetic acid
SMILESCc1cccc(-c2nnc(CSCC(=O)O)o2)c1
InChIInChI=1S/C12H12N2O3S/c1-8-3-2-4-9(5-8)12-14-13-10(17-12)6-18-7-11(15)16/h2-5H,6-7H2,1H3,(H,15,16)
InChIKeyKIANFTAYGBEMKR-UHFFFAOYSA-N
XLogP2.36
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethanone
CID 865831
5-(3-methylphenyl)-1,3,4-oxadiazole-2-carboxylic acid
CID 39240671
methyl N-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]carbamate
CID 110319437
2-benzylsulfanyl-N-[4-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]acetamide
CID 1293770
2-(3-methylphenyl)-5-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazole
CID 9345000
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(3-methylphenyl)-1,3,4-oxadiazole
CID 8882899
N-[2-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]-2-phenoxyacetamide
CID 110321314
4-methyl-N-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]benzenesulfonamide
CID 110319458
3-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoic acid
CID 92644550
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(3-methylphenoxy)acetate
CID 7853413
N-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]cyclopropanecarboxamide
CID 110319376
N-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]morpholine-4-carboxamide
CID 110319445

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]acetic acid?
The IUPAC name of 2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]acetic acid (CID 43352231) is 2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]acetic acid?
The canonical SMILES for 2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]acetic acid is Cc1cccc(-c2nnc(CSCC(=O)O)o2)c1.
What is the InChIKey of 2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]acetic acid?
The InChIKey is KIANFTAYGBEMKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3S/c1-8-3-2-4-9(5-8)12-14-13-10(17-12)6-18-7-11(15)16/h2-5H,6-7H2,1H3,(H,15,16).
What are the key properties of 2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]acetic acid?
2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]acetic acid has a molecular weight of 264.31 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]acetic acid is sourced from PubChem (CID 43352231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).