methyl 2-[2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]phenyl]acetate

C13H14N2O2S2 — CID 115461043

IUPACmethyl 2-[2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]phenyl]acetate
SMILESCOC(=O)Cc1ccccc1CSc1nc(C)ns1
InChIInChI=1S/C13H14N2O2S2/c1-9-14-13(19-15-9)18-8-11-6-4-3-5-10(11)7-12(16)17-2/h3-6H,7-8H2,1-2H3
InChIKeyKWBUSEQUMDRQCJ-UHFFFAOYSA-N
MW294.40 g/mol
LogP2.85
Rot. Bonds5

About methyl 2-[2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]phenyl]acetate

methyl 2-[2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]phenyl]acetate (PubChem CID 115461043) has the molecular formula C13H14N2O2S2 and a molecular weight of 294.40 g/mol. Its IUPAC name is methyl 2-[2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]phenyl]acetate
PubChem CID115461043
Molecular FormulaC13H14N2O2S2
Molecular Weight294.40 g/mol
Exact Mass294.05
IUPAC Namemethyl 2-[2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]phenyl]acetate
SMILESCOC(=O)Cc1ccccc1CSc1nc(C)ns1
InChIInChI=1S/C13H14N2O2S2/c1-9-14-13(19-15-9)18-8-11-6-4-3-5-10(11)7-12(16)17-2/h3-6H,7-8H2,1-2H3
InChIKeyKWBUSEQUMDRQCJ-UHFFFAOYSA-N
XLogP2.85
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[2-(1,3-thiazol-2-ylsulfanylmethyl)phenyl]acetate
CID 113314363
2-[4-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]phenyl]acetic acid
CID 105345287
methyl 2-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]phenyl]acetate
CID 137001452
methyl 2-[2-[(2-fluorophenyl)sulfanylmethyl]phenyl]acetate
CID 115460832
methyl 2-[2-[(2-chlorophenyl)sulfanylmethyl]phenyl]acetate
CID 115460841
methyl 2-[2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]sulfanylmethyl]phenyl]acetate
CID 54520275
methyl 2-[2-[(2-amino-3-methylphenyl)sulfanylmethyl]phenyl]acetate
CID 115461023
methyl 2-[2-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]phenyl]acetate
CID 115460948
3-chloro-4-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]benzoic acid
CID 102670346
2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]-6-nitroaniline
CID 107352812
methyl 2-[2-[(3-amino-4-pyridinyl)sulfanylmethyl]phenyl]acetate
CID 115460918
methyl 2-[2-(2-hydroxyethylsulfanylmethyl)phenyl]acetate
CID 115460884

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]phenyl]acetate?
The IUPAC name of methyl 2-[2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]phenyl]acetate (CID 115461043) is methyl 2-[2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]phenyl]acetate.
What is the SMILES notation for methyl 2-[2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]phenyl]acetate?
The canonical SMILES for methyl 2-[2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]phenyl]acetate is COC(=O)Cc1ccccc1CSc1nc(C)ns1.
What is the InChIKey of methyl 2-[2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]phenyl]acetate?
The InChIKey is KWBUSEQUMDRQCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2S2/c1-9-14-13(19-15-9)18-8-11-6-4-3-5-10(11)7-12(16)17-2/h3-6H,7-8H2,1-2H3.
What are the key properties of methyl 2-[2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]phenyl]acetate?
methyl 2-[2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]phenyl]acetate has a molecular weight of 294.40 g/mol, XLogP of 2.85, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]phenyl]acetate is sourced from PubChem (CID 115461043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).