methyl 2-(4-phenylthiadiazol-5-yl)sulfanylpropanoate

C12H12N2O2S2 — CID 3293422

IUPACmethyl 2-(4-phenylthiadiazol-5-yl)sulfanylpropanoate
SMILESCOC(=O)C(C)Sc1snnc1-c1ccccc1
InChIInChI=1S/C12H12N2O2S2/c1-8(11(15)16-2)17-12-10(13-14-18-12)9-6-4-3-5-7-9/h3-8H,1-2H3
InChIKeyLIHAOXHUFBVVMF-UHFFFAOYSA-N
MW280.37 g/mol
LogP2.86
Rot. Bonds4

About methyl 2-(4-phenylthiadiazol-5-yl)sulfanylpropanoate

methyl 2-(4-phenylthiadiazol-5-yl)sulfanylpropanoate (PubChem CID 3293422) has the molecular formula C12H12N2O2S2 and a molecular weight of 280.37 g/mol. Its IUPAC name is methyl 2-(4-phenylthiadiazol-5-yl)sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 2-(4-phenylthiadiazol-5-yl)sulfanylpropanoate
PubChem CID3293422
Molecular FormulaC12H12N2O2S2
Molecular Weight280.37 g/mol
Exact Mass280.03
IUPAC Namemethyl 2-(4-phenylthiadiazol-5-yl)sulfanylpropanoate
SMILESCOC(=O)C(C)Sc1snnc1-c1ccccc1
InChIInChI=1S/C12H12N2O2S2/c1-8(11(15)16-2)17-12-10(13-14-18-12)9-6-4-3-5-7-9/h3-8H,1-2H3
InChIKeyLIHAOXHUFBVVMF-UHFFFAOYSA-N
XLogP2.86
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-phenylthiadiazol-5-yl)sulfanylpropanoate?
The IUPAC name of methyl 2-(4-phenylthiadiazol-5-yl)sulfanylpropanoate (CID 3293422) is methyl 2-(4-phenylthiadiazol-5-yl)sulfanylpropanoate.
What is the SMILES notation for methyl 2-(4-phenylthiadiazol-5-yl)sulfanylpropanoate?
The canonical SMILES for methyl 2-(4-phenylthiadiazol-5-yl)sulfanylpropanoate is COC(=O)C(C)Sc1snnc1-c1ccccc1.
What is the InChIKey of methyl 2-(4-phenylthiadiazol-5-yl)sulfanylpropanoate?
The InChIKey is LIHAOXHUFBVVMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2S2/c1-8(11(15)16-2)17-12-10(13-14-18-12)9-6-4-3-5-7-9/h3-8H,1-2H3.
What are the key properties of methyl 2-(4-phenylthiadiazol-5-yl)sulfanylpropanoate?
methyl 2-(4-phenylthiadiazol-5-yl)sulfanylpropanoate has a molecular weight of 280.37 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-phenylthiadiazol-5-yl)sulfanylpropanoate is sourced from PubChem (CID 3293422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).