2-[[5-[(4-chlorophenyl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid

C11H9ClN2O3S2 — CID 28693146

IUPAC2-[[5-[(4-chlorophenyl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nnc(CSc2ccc(Cl)cc2)o1
InChIInChI=1S/C11H9ClN2O3S2/c12-7-1-3-8(4-2-7)18-5-9-13-14-11(17-9)19-6-10(15)16/h1-4H,5-6H2,(H,15,16)
InChIKeySUKKQBRLKARSEU-UHFFFAOYSA-N
MW316.79 g/mol
LogP3.19
Rot. Bonds6

About 2-[[5-[(4-chlorophenyl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid

2-[[5-[(4-chlorophenyl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid (PubChem CID 28693146) has the molecular formula C11H9ClN2O3S2 and a molecular weight of 316.79 g/mol. Its IUPAC name is 2-[[5-[(4-chlorophenyl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-[(4-chlorophenyl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
PubChem CID28693146
Molecular FormulaC11H9ClN2O3S2
Molecular Weight316.79 g/mol
Exact Mass315.97
IUPAC Name2-[[5-[(4-chlorophenyl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nnc(CSc2ccc(Cl)cc2)o1
InChIInChI=1S/C11H9ClN2O3S2/c12-7-1-3-8(4-2-7)18-5-9-13-14-11(17-9)19-6-10(15)16/h1-4H,5-6H2,(H,15,16)
InChIKeySUKKQBRLKARSEU-UHFFFAOYSA-N
XLogP3.19
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.79
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[5-[(4-chlorophenyl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(((4-Chlorophenyl)sulfonyl)methyl)-5-(methylsulfonyl)-1,3,4-oxadiazole
CID 141519779
2-[(4-Chlorophenyl)sulfanylmethyl]-1,3,4-oxadiazole
CID 137775044
Ethyl 2-[5-[(4-chlorophenyl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]acetate
CID 141463329
2-[(4-Chlorophenyl)sulfanylmethyl]-5-ethylsulfanyl-1,3,4-oxadiazole
CID 141463336
2-Benzylsulfanyl-5-[(4-chlorophenyl)sulfanylmethyl]-1,3,4-oxadiazole
CID 141463341
2-[(4-Chlorophenyl)sulfanylmethyl]-5-methylsulfanyl-1,3,4-oxadiazole
CID 141463345
2-[(4-Chlorophenyl)sulfonylmethyl]-5-ethylsulfanyl-1,3,4-oxadiazole
CID 141517461
2-[(4-Chlorophenyl)sulfonylmethyl]-5-methylsulfanyl-1,3,4-oxadiazole
CID 141517463
2-[(4-Chlorophenyl)sulfonylmethyl]-5-propylsulfanyl-1,3,4-oxadiazole
CID 141517464
2-[(4-Chlorophenyl)sulfonylmethyl]-5-pentylsulfanyl-1,3,4-oxadiazole
CID 141517468
2-Butylsulfanyl-5-[(4-chlorophenyl)sulfonylmethyl]-1,3,4-oxadiazole
CID 141517471
2-[(4-Chlorophenyl)sulfonylmethyl]-5-ethylsulfonyl-1,3,4-oxadiazole
CID 141519775

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4-chlorophenyl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-[(4-chlorophenyl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid (CID 28693146) is 2-[[5-[(4-chlorophenyl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-[(4-chlorophenyl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-[(4-chlorophenyl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid is O=C(O)CSc1nnc(CSc2ccc(Cl)cc2)o1.
What is the InChIKey of 2-[[5-[(4-chlorophenyl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid?
The InChIKey is SUKKQBRLKARSEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN2O3S2/c12-7-1-3-8(4-2-7)18-5-9-13-14-11(17-9)19-6-10(15)16/h1-4H,5-6H2,(H,15,16).
What are the key properties of 2-[[5-[(4-chlorophenyl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid?
2-[[5-[(4-chlorophenyl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid has a molecular weight of 316.79 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(4-chlorophenyl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid is sourced from PubChem (CID 28693146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).