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

C11H9N3S3 — CID 7994434

IUPAC3-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanenitrile
SMILESN#CCCSc1nn(-c2ccccc2)c(=S)s1
InChIInChI=1S/C11H9N3S3/c12-7-4-8-16-10-13-14(11(15)17-10)9-5-2-1-3-6-9/h1-3,5-6H,4,8H2
InChIKeyMVQYPTSVWPOTOE-UHFFFAOYSA-N
MW279.42 g/mol
LogP3.67
Rot. Bonds4

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

3-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanenitrile (PubChem CID 7994434) has the molecular formula C11H9N3S3 and a molecular weight of 279.42 g/mol. Its IUPAC name is 3-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanenitrile.

Molecular Properties

Compound Name3-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanenitrile
PubChem CID7994434
Molecular FormulaC11H9N3S3
Molecular Weight279.42 g/mol
Exact Mass279.00
IUPAC Name3-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanenitrile
SMILESN#CCCSc1nn(-c2ccccc2)c(=S)s1
InChIInChI=1S/C11H9N3S3/c12-7-4-8-16-10-13-14(11(15)17-10)9-5-2-1-3-6-9/h1-3,5-6H,4,8H2
InChIKeyMVQYPTSVWPOTOE-UHFFFAOYSA-N
XLogP3.67
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.42
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanenitrile?
The IUPAC name of 3-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanenitrile (CID 7994434) is 3-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanenitrile.
What is the SMILES notation for 3-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanenitrile?
The canonical SMILES for 3-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanenitrile is N#CCCSc1nn(-c2ccccc2)c(=S)s1.
What is the InChIKey of 3-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanenitrile?
The InChIKey is MVQYPTSVWPOTOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3S3/c12-7-4-8-16-10-13-14(11(15)17-10)9-5-2-1-3-6-9/h1-3,5-6H,4,8H2.
What are the key properties of 3-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanenitrile?
3-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanenitrile has a molecular weight of 279.42 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanenitrile is sourced from PubChem (CID 7994434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).