4-(2-methylbutan-2-yl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclohexane-1-carbonitrile

C15H23N3S3 — CID 115382971

About 4-(2-methylbutan-2-yl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclohexane-1-carbonitrile

4-(2-methylbutan-2-yl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclohexane-1-carbonitrile (PubChem CID 115382971) has the molecular formula C15H23N3S3 and a molecular weight of 341.57 g/mol. Its IUPAC name is 4-(2-methylbutan-2-yl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclohexane-1-carbonitrile.

Molecular Properties

• Compound Name: 4-(2-methylbutan-2-yl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclohexane-1-carbonitrile
• PubChem CID: 115382971
• Molecular Formula: C15H23N3S3
• Molecular Weight: 341.57 g/mol
• Exact Mass: 341.11
• IUPAC Name: 4-(2-methylbutan-2-yl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclohexane-1-carbonitrile
• SMILES: CCC(C)(C)C1CCC(C#N)C(Sc2nnc(SC)s2)C1
• InChI: InChI=1S/C15H23N3S3/c1-5-15(2,3)11-7-6-10(9-16)12(8-11)20-14-18-17-13(19-4)21-14/h10-12H,5-8H2,1-4H3
• InChIKey: YLHFBGACMWUOQP-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 49.57 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	341.57
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylbutan-2-yl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclohexane-1-carbonitrile?

The IUPAC name of 4-(2-methylbutan-2-yl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclohexane-1-carbonitrile (CID 115382971) is 4-(2-methylbutan-2-yl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclohexane-1-carbonitrile.

What is the SMILES notation for 4-(2-methylbutan-2-yl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclohexane-1-carbonitrile?

The canonical SMILES for 4-(2-methylbutan-2-yl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclohexane-1-carbonitrile is CCC(C)(C)C1CCC(C#N)C(Sc2nnc(SC)s2)C1.

What is the InChIKey of 4-(2-methylbutan-2-yl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclohexane-1-carbonitrile?

The InChIKey is YLHFBGACMWUOQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3S3/c1-5-15(2,3)11-7-6-10(9-16)12(8-11)20-14-18-17-13(19-4)21-14/h10-12H,5-8H2,1-4H3.

What are the key properties of 4-(2-methylbutan-2-yl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclohexane-1-carbonitrile?

4-(2-methylbutan-2-yl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclohexane-1-carbonitrile has a molecular weight of 341.57 g/mol, XLogP of 5.10, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-methylbutan-2-yl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclohexane-1-carbonitrile is sourced from PubChem (CID 115382971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).