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

C10H6FN3S3 — CID 2568375

IUPAC2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetonitrile
SMILESN#CCSc1nn(-c2ccc(F)cc2)c(=S)s1
InChIInChI=1S/C10H6FN3S3/c11-7-1-3-8(4-2-7)14-10(15)17-9(13-14)16-6-5-12/h1-4H,6H2
InChIKeyXMOJNBQWHJMVFL-UHFFFAOYSA-N
MW283.38 g/mol
LogP3.42
Rot. Bonds3

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

2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetonitrile (PubChem CID 2568375) has the molecular formula C10H6FN3S3 and a molecular weight of 283.38 g/mol. Its IUPAC name is 2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetonitrile.

Molecular Properties

Compound Name2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetonitrile
PubChem CID2568375
Molecular FormulaC10H6FN3S3
Molecular Weight283.38 g/mol
Exact Mass282.97
IUPAC Name2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetonitrile
SMILESN#CCSc1nn(-c2ccc(F)cc2)c(=S)s1
InChIInChI=1S/C10H6FN3S3/c11-7-1-3-8(4-2-7)14-10(15)17-9(13-14)16-6-5-12/h1-4H,6H2
InChIKeyXMOJNBQWHJMVFL-UHFFFAOYSA-N
XLogP3.42
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.38
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetonitrile?
The IUPAC name of 2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetonitrile (CID 2568375) is 2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetonitrile.
What is the SMILES notation for 2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetonitrile?
The canonical SMILES for 2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetonitrile is N#CCSc1nn(-c2ccc(F)cc2)c(=S)s1.
What is the InChIKey of 2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetonitrile?
The InChIKey is XMOJNBQWHJMVFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6FN3S3/c11-7-1-3-8(4-2-7)14-10(15)17-9(13-14)16-6-5-12/h1-4H,6H2.
What are the key properties of 2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetonitrile?
2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetonitrile has a molecular weight of 283.38 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 6 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]acetonitrile is sourced from PubChem (CID 2568375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).