ethyl 4-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]butanoate

C8H12N2O2S3 — CID 2802191

IUPACethyl 4-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]butanoate
SMILESCCOC(=O)CCCSc1n[nH]c(=S)s1
InChIInChI=1S/C8H12N2O2S3/c1-2-12-6(11)4-3-5-14-8-10-9-7(13)15-8/h2-5H2,1H3,(H,9,13)
InChIKeyABFDJGBWETYPLL-UHFFFAOYSA-N
MW264.40 g/mol
LogP2.64
Rot. Bonds6

About ethyl 4-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]butanoate

ethyl 4-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]butanoate (PubChem CID 2802191) has the molecular formula C8H12N2O2S3 and a molecular weight of 264.40 g/mol. Its IUPAC name is ethyl 4-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]butanoate.

Molecular Properties

Compound Nameethyl 4-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]butanoate
PubChem CID2802191
Molecular FormulaC8H12N2O2S3
Molecular Weight264.40 g/mol
Exact Mass264.01
IUPAC Nameethyl 4-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]butanoate
SMILESCCOC(=O)CCCSc1n[nH]c(=S)s1
InChIInChI=1S/C8H12N2O2S3/c1-2-12-6(11)4-3-5-14-8-10-9-7(13)15-8/h2-5H2,1H3,(H,9,13)
InChIKeyABFDJGBWETYPLL-UHFFFAOYSA-N
XLogP2.64
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.40
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]butanoate?
The IUPAC name of ethyl 4-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]butanoate (CID 2802191) is ethyl 4-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]butanoate.
What is the SMILES notation for ethyl 4-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]butanoate?
The canonical SMILES for ethyl 4-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]butanoate is CCOC(=O)CCCSc1n[nH]c(=S)s1.
What is the InChIKey of ethyl 4-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]butanoate?
The InChIKey is ABFDJGBWETYPLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2S3/c1-2-12-6(11)4-3-5-14-8-10-9-7(13)15-8/h2-5H2,1H3,(H,9,13).
What are the key properties of ethyl 4-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]butanoate?
ethyl 4-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]butanoate has a molecular weight of 264.40 g/mol, XLogP of 2.64, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]butanoate is sourced from PubChem (CID 2802191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).