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

C12H12N2O2S2 — CID 105345287

IUPAC2-[4-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]phenyl]acetic acid
SMILESCc1nsc(SCc2ccc(CC(=O)O)cc2)n1
InChIInChI=1S/C12H12N2O2S2/c1-8-13-12(18-14-8)17-7-10-4-2-9(3-5-10)6-11(15)16/h2-5H,6-7H2,1H3,(H,15,16)
InChIKeyWILKDLFRDCSAFM-UHFFFAOYSA-N
MW280.37 g/mol
LogP2.77
Rot. Bonds5

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

2-[4-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]phenyl]acetic acid (PubChem CID 105345287) has the molecular formula C12H12N2O2S2 and a molecular weight of 280.37 g/mol. Its IUPAC name is 2-[4-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]phenyl]acetic acid
PubChem CID105345287
Molecular FormulaC12H12N2O2S2
Molecular Weight280.37 g/mol
Exact Mass280.03
IUPAC Name2-[4-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]phenyl]acetic acid
SMILESCc1nsc(SCc2ccc(CC(=O)O)cc2)n1
InChIInChI=1S/C12H12N2O2S2/c1-8-13-12(18-14-8)17-7-10-4-2-9(3-5-10)6-11(15)16/h2-5H,6-7H2,1H3,(H,15,16)
InChIKeyWILKDLFRDCSAFM-UHFFFAOYSA-N
XLogP2.77
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]phenyl]acetic acid (CID 105345287) is 2-[4-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]phenyl]acetic acid is Cc1nsc(SCc2ccc(CC(=O)O)cc2)n1.
What is the InChIKey of 2-[4-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]phenyl]acetic acid?
The InChIKey is WILKDLFRDCSAFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2S2/c1-8-13-12(18-14-8)17-7-10-4-2-9(3-5-10)6-11(15)16/h2-5H,6-7H2,1H3,(H,15,16).
What are the key properties of 2-[4-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]phenyl]acetic acid?
2-[4-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]phenyl]acetic acid has a molecular weight of 280.37 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]phenyl]acetic acid is sourced from PubChem (CID 105345287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).