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

C10H7N3S3 — CID 2525775

IUPAC2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetonitrile
SMILESN#CCSc1nn(-c2ccccc2)c(=S)s1
InChIInChI=1S/C10H7N3S3/c11-6-7-15-9-12-13(10(14)16-9)8-4-2-1-3-5-8/h1-5H,7H2
InChIKeyOZGNMCIKNPISQK-UHFFFAOYSA-N
MW265.39 g/mol
LogP3.28
Rot. Bonds3

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

2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetonitrile (PubChem CID 2525775) has the molecular formula C10H7N3S3 and a molecular weight of 265.39 g/mol. Its IUPAC name is 2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetonitrile.

Molecular Properties

Compound Name2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetonitrile
PubChem CID2525775
Molecular FormulaC10H7N3S3
Molecular Weight265.39 g/mol
Exact Mass264.98
IUPAC Name2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetonitrile
SMILESN#CCSc1nn(-c2ccccc2)c(=S)s1
InChIInChI=1S/C10H7N3S3/c11-6-7-15-9-12-13(10(14)16-9)8-4-2-1-3-5-8/h1-5H,7H2
InChIKeyOZGNMCIKNPISQK-UHFFFAOYSA-N
XLogP3.28
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.39
LogP ≤ 53.28
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-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetonitrile?
The IUPAC name of 2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetonitrile (CID 2525775) is 2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetonitrile.
What is the SMILES notation for 2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetonitrile?
The canonical SMILES for 2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetonitrile is N#CCSc1nn(-c2ccccc2)c(=S)s1.
What is the InChIKey of 2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetonitrile?
The InChIKey is OZGNMCIKNPISQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7N3S3/c11-6-7-15-9-12-13(10(14)16-9)8-4-2-1-3-5-8/h1-5H,7H2.
What are the key properties of 2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetonitrile?
2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetonitrile has a molecular weight of 265.39 g/mol, XLogP of 3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetonitrile is sourced from PubChem (CID 2525775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).