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

C11H9FN2O2S3 — CID 2539716

IUPACmethyl 2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nn(-c2ccc(F)cc2)c(=S)s1
InChIInChI=1S/C11H9FN2O2S3/c1-16-9(15)6-18-10-13-14(11(17)19-10)8-4-2-7(12)3-5-8/h2-5H,6H2,1H3
InChIKeyPNGBBOPTVZYPHQ-UHFFFAOYSA-N
MW316.40 g/mol
LogP3.07
Rot. Bonds4

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

methyl 2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (PubChem CID 2539716) has the molecular formula C11H9FN2O2S3 and a molecular weight of 316.40 g/mol. Its IUPAC name is methyl 2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
PubChem CID2539716
Molecular FormulaC11H9FN2O2S3
Molecular Weight316.40 g/mol
Exact Mass315.98
IUPAC Namemethyl 2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nn(-c2ccc(F)cc2)c(=S)s1
InChIInChI=1S/C11H9FN2O2S3/c1-16-9(15)6-18-10-13-14(11(17)19-10)8-4-2-7(12)3-5-8/h2-5H,6H2,1H3
InChIKeyPNGBBOPTVZYPHQ-UHFFFAOYSA-N
XLogP3.07
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 53.07
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 methyl 2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The IUPAC name of methyl 2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (CID 2539716) is methyl 2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.
What is the SMILES notation for methyl 2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The canonical SMILES for methyl 2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is COC(=O)CSc1nn(-c2ccc(F)cc2)c(=S)s1.
What is the InChIKey of methyl 2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The InChIKey is PNGBBOPTVZYPHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9FN2O2S3/c1-16-9(15)6-18-10-13-14(11(17)19-10)8-4-2-7(12)3-5-8/h2-5H,6H2,1H3.
What are the key properties of methyl 2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
methyl 2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetate has a molecular weight of 316.40 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 2539716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).