ethyl 2-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)acetate

C6H8N2O3S — CID 22759395

IUPACethyl 2-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)acetate
SMILESCCOC(=O)Cc1n[nH]c(=S)o1
InChIInChI=1S/C6H8N2O3S/c1-2-10-5(9)3-4-7-8-6(12)11-4/h2-3H2,1H3,(H,8,12)
InChIKeyMSFGRCQUKFMDPH-UHFFFAOYSA-N
MW188.21 g/mol
LogP0.84
Rot. Bonds3

About ethyl 2-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)acetate

ethyl 2-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)acetate (PubChem CID 22759395) has the molecular formula C6H8N2O3S and a molecular weight of 188.21 g/mol. Its IUPAC name is ethyl 2-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)acetate
PubChem CID22759395
Molecular FormulaC6H8N2O3S
Molecular Weight188.21 g/mol
Exact Mass188.03
IUPAC Nameethyl 2-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)acetate
SMILESCCOC(=O)Cc1n[nH]c(=S)o1
InChIInChI=1S/C6H8N2O3S/c1-2-10-5(9)3-4-7-8-6(12)11-4/h2-3H2,1H3,(H,8,12)
InChIKeyMSFGRCQUKFMDPH-UHFFFAOYSA-N
XLogP0.84
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.21
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(4,5-dimethyl-1,3-oxazol-2-yl)acetate
CID 164562691
ethyl 2-(2-ethoxy-2-oxoethyl)-5-methyl-1,3-oxazole-4-carboxylate
CID 102243359
ethyl 2-(5-tert-butyl-1,3,4-oxadiazol-2-yl)acetate
CID 58747624
ethyl 2-(1,3,4-oxadiazol-2-yl)acetate
CID 55212087
5-(3-aminobutyl)-3H-1,3,4-oxadiazole-2-thione
CID 116996000
tert-butyl N-[(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)methyl]carbamate
CID 9079211
ethyl 2-(7-hydroxy-1,3-benzoxazol-2-yl)acetate
CID 102591089
ethyl 2-(2-ethyl-1,3-oxazol-5-yl)acetate
CID 58201688
5-[2-(dimethylamino)ethyl]-3H-1,3,4-oxadiazole-2-thione
CID 71337557
ethyl 2-[5-[(1S)-1-amino-2,2-dimethylpropyl]-1,3,4-oxadiazol-2-yl]acetate
CID 166109898
ethyl 2-(5-benzyl-1,3,4-oxadiazol-2-yl)acetate
CID 164897034
ethyl 2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)acetate
CID 79004032

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)acetate?
The IUPAC name of ethyl 2-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)acetate (CID 22759395) is ethyl 2-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)acetate.
What is the SMILES notation for ethyl 2-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)acetate?
The canonical SMILES for ethyl 2-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)acetate is CCOC(=O)Cc1n[nH]c(=S)o1.
What is the InChIKey of ethyl 2-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)acetate?
The InChIKey is MSFGRCQUKFMDPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O3S/c1-2-10-5(9)3-4-7-8-6(12)11-4/h2-3H2,1H3,(H,8,12).
What are the key properties of ethyl 2-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)acetate?
ethyl 2-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)acetate has a molecular weight of 188.21 g/mol, XLogP of 0.84, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)acetate is sourced from PubChem (CID 22759395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).