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

C18H14ClN3S3 — CID 8522819

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

(2S)-2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-3-(4-methylphenyl)propanenitrile (PubChem CID 8522819) has the molecular formula C18H14ClN3S3 and a molecular weight of 403.99 g/mol. Its IUPAC name is (2S)-2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-3-(4-methylphenyl)propanenitrile.

Molecular Properties

• Compound Name: (2S)-2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-3-(4-methylphenyl)propanenitrile
• PubChem CID: 8522819
• Molecular Formula: C18H14ClN3S3
• Molecular Weight: 403.99 g/mol
• Exact Mass: 403.00
• IUPAC Name: (2S)-2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-3-(4-methylphenyl)propanenitrile
• SMILES: Cc1ccc(C[C@@H](C#N)Sc2nn(-c3ccc(Cl)cc3)c(=S)s2)cc1
• InChI: InChI=1S/C18H14ClN3S3/c1-12-2-4-13(5-3-12)10-16(11-20)24-17-21-22(18(23)25-17)15-8-6-14(19)7-9-15/h2-9,16H,10H2,1H3/t16-/m0/s1
• InChIKey: DSRJLDZFVHRLTO-INIZCTEOSA-N
• XLogP: 5.85
• TPSA: 41.61 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	403.99
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-3-(4-methylphenyl)propanenitrile?

The IUPAC name of (2S)-2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-3-(4-methylphenyl)propanenitrile (CID 8522819) is (2S)-2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-3-(4-methylphenyl)propanenitrile.

What is the SMILES notation for (2S)-2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-3-(4-methylphenyl)propanenitrile?

The canonical SMILES for (2S)-2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-3-(4-methylphenyl)propanenitrile is Cc1ccc(C[C@@H](C#N)Sc2nn(-c3ccc(Cl)cc3)c(=S)s2)cc1.

What is the InChIKey of (2S)-2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-3-(4-methylphenyl)propanenitrile?

The InChIKey is DSRJLDZFVHRLTO-INIZCTEOSA-N. The full InChI is InChI=1S/C18H14ClN3S3/c1-12-2-4-13(5-3-12)10-16(11-20)24-17-21-22(18(23)25-17)15-8-6-14(19)7-9-15/h2-9,16H,10H2,1H3/t16-/m0/s1.

What are the key properties of (2S)-2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-3-(4-methylphenyl)propanenitrile?

(2S)-2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-3-(4-methylphenyl)propanenitrile has a molecular weight of 403.99 g/mol, XLogP of 5.85, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-3-(4-methylphenyl)propanenitrile is sourced from PubChem (CID 8522819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).