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

C10H6FN2O2S3- — CID 7063037

IUPAC2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
SMILESO=C([O-])CSc1nn(-c2ccc(F)cc2)c(=S)s1
InChIInChI=1S/C10H7FN2O2S3/c11-6-1-3-7(4-2-6)13-10(16)18-9(12-13)17-5-8(14)15/h1-4H,5H2,(H,14,15)/p-1
InChIKeyRLUNQXFMRDUOAE-UHFFFAOYSA-M
MW301.37 g/mol
LogP1.64
Rot. Bonds4

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

2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (PubChem CID 7063037) has the molecular formula C10H6FN2O2S3- and a molecular weight of 301.37 g/mol. Its IUPAC name is 2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Name2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
PubChem CID7063037
Molecular FormulaC10H6FN2O2S3-
Molecular Weight301.37 g/mol
Exact Mass300.96
IUPAC Name2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
SMILESO=C([O-])CSc1nn(-c2ccc(F)cc2)c(=S)s1
InChIInChI=1S/C10H7FN2O2S3/c11-6-1-3-7(4-2-6)13-10(16)18-9(12-13)17-5-8(14)15/h1-4H,5H2,(H,14,15)/p-1
InChIKeyRLUNQXFMRDUOAE-UHFFFAOYSA-M
XLogP1.64
TPSA57.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-(4-Fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetonitrile
CID 2568375
Ethyl [(4-phenyl-5-thioxo-4,5-dihydro-1,3,4-thiadiazol-2-yl)thio]acetate
CID 782559
Methyl 2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 2539716
2-{[4-(2-Methylphenyl)-5-sulfanylidene-4,5-dihydro-1,3,4-thiadiazol-2-yl]sulfanyl}acetic acid
CID 2512392
2-[[4-(4-Fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]cyclohexan-1-one
CID 16272658
2-[(4-Phenyl-5-sulfanylidene-4,5-dihydro-1,3,4-thiadiazol-2-yl)sulfanyl]acetic acid
CID 2080951
2-{[4-(4-Fluorophenyl)-5-sulfanylidene-4,5-dihydro-1,3,4-thiadiazol-2-yl]sulfanyl}acetic acid
CID 3865181
2-[(4-Phenyl-5-thioxo-4,5-dihydro-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 748406
Tert-butyl 2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 2493751
N-carbamoyl-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 3442379
4-(4-Fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazole-2-thiolate
CID 3589844
ethyl N-[2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]carbamate
CID 3611886

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The IUPAC name of 2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (CID 7063037) is 2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.
What is the SMILES notation for 2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The canonical SMILES for 2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is O=C([O-])CSc1nn(-c2ccc(F)cc2)c(=S)s1.
What is the InChIKey of 2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The InChIKey is RLUNQXFMRDUOAE-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H7FN2O2S3/c11-6-1-3-7(4-2-6)13-10(16)18-9(12-13)17-5-8(14)15/h1-4H,5H2,(H,14,15)/p-1.
What are the key properties of 2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetate has a molecular weight of 301.37 g/mol, XLogP of 1.64, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 7063037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).