ethyl 2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetate

C7H10N2O2S3 — CID 23514857

IUPACethyl 2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(SC)s1
InChIInChI=1S/C7H10N2O2S3/c1-3-11-5(10)4-13-7-9-8-6(12-2)14-7/h3-4H2,1-2H3
InChIKeyOMDICECYBKQONW-UHFFFAOYSA-N
MW250.37 g/mol
LogP1.92
Rot. Bonds5

About ethyl 2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetate

ethyl 2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetate (PubChem CID 23514857) has the molecular formula C7H10N2O2S3 and a molecular weight of 250.37 g/mol. Its IUPAC name is ethyl 2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetate
PubChem CID23514857
Molecular FormulaC7H10N2O2S3
Molecular Weight250.37 g/mol
Exact Mass249.99
IUPAC Nameethyl 2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(SC)s1
InChIInChI=1S/C7H10N2O2S3/c1-3-11-5(10)4-13-7-9-8-6(12-2)14-7/h3-4H2,1-2H3
InChIKeyOMDICECYBKQONW-UHFFFAOYSA-N
XLogP1.92
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetate?
The IUPAC name of ethyl 2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetate (CID 23514857) is ethyl 2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetate?
The canonical SMILES for ethyl 2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetate is CCOC(=O)CSc1nnc(SC)s1.
What is the InChIKey of ethyl 2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetate?
The InChIKey is OMDICECYBKQONW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O2S3/c1-3-11-5(10)4-13-7-9-8-6(12-2)14-7/h3-4H2,1-2H3.
What are the key properties of ethyl 2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetate?
ethyl 2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetate has a molecular weight of 250.37 g/mol, XLogP of 1.92, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetate is sourced from PubChem (CID 23514857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).