(2S)-4-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile

C14H16N4OS4 — CID 9059832

About (2S)-4-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile

(2S)-4-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile (PubChem CID 9059832) has the molecular formula C14H16N4OS4 and a molecular weight of 384.58 g/mol. Its IUPAC name is (2S)-4-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile.

Molecular Properties

• Compound Name: (2S)-4-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile
• PubChem CID: 9059832
• Molecular Formula: C14H16N4OS4
• Molecular Weight: 384.58 g/mol
• Exact Mass: 384.02
• IUPAC Name: (2S)-4-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile
• SMILES: CCCCSc1nnc(SCC(=O)[C@H](C#N)c2nc(C)cs2)s1
• InChI: InChI=1S/C14H16N4OS4/c1-3-4-5-20-13-17-18-14(23-13)22-8-11(19)10(6-15)12-16-9(2)7-21-12/h7,10H,3-5,8H2,1-2H3/t10-/m0/s1
• InChIKey: GWJGIFFNQUBPKN-JTQLQIEISA-N
• XLogP: 4.16
• TPSA: 79.53 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	384.58
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile?

The IUPAC name of (2S)-4-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile (CID 9059832) is (2S)-4-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile.

What is the SMILES notation for (2S)-4-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile?

The canonical SMILES for (2S)-4-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile is CCCCSc1nnc(SCC(=O)[C@H](C#N)c2nc(C)cs2)s1.

What is the InChIKey of (2S)-4-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile?

The InChIKey is GWJGIFFNQUBPKN-JTQLQIEISA-N. The full InChI is InChI=1S/C14H16N4OS4/c1-3-4-5-20-13-17-18-14(23-13)22-8-11(19)10(6-15)12-16-9(2)7-21-12/h7,10H,3-5,8H2,1-2H3/t10-/m0/s1.

What are the key properties of (2S)-4-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile?

(2S)-4-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile has a molecular weight of 384.58 g/mol, XLogP of 4.16, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile is sourced from PubChem (CID 9059832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).