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

C12H12N2O2S3 — CID 782559

IUPACethyl 2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetate
SMILESCCOC(=O)CSc1nn(-c2ccccc2)c(=S)s1
InChIInChI=1S/C12H12N2O2S3/c1-2-16-10(15)8-18-11-13-14(12(17)19-11)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3
InChIKeyZXHVHUAAFHMOBX-UHFFFAOYSA-N
MW312.44 g/mol
LogP3.32
Rot. Bonds5

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

ethyl 2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetate (PubChem CID 782559) has the molecular formula C12H12N2O2S3 and a molecular weight of 312.44 g/mol. Its IUPAC name is ethyl 2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetate
PubChem CID782559
Molecular FormulaC12H12N2O2S3
Molecular Weight312.44 g/mol
Exact Mass312.01
IUPAC Nameethyl 2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetate
SMILESCCOC(=O)CSc1nn(-c2ccccc2)c(=S)s1
InChIInChI=1S/C12H12N2O2S3/c1-2-16-10(15)8-18-11-13-14(12(17)19-11)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3
InChIKeyZXHVHUAAFHMOBX-UHFFFAOYSA-N
XLogP3.32
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetate?
The IUPAC name of ethyl 2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetate (CID 782559) is ethyl 2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetate?
The canonical SMILES for ethyl 2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetate is CCOC(=O)CSc1nn(-c2ccccc2)c(=S)s1.
What is the InChIKey of ethyl 2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetate?
The InChIKey is ZXHVHUAAFHMOBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2S3/c1-2-16-10(15)8-18-11-13-14(12(17)19-11)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3.
What are the key properties of ethyl 2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetate?
ethyl 2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetate has a molecular weight of 312.44 g/mol, XLogP of 3.32, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetate is sourced from PubChem (CID 782559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).