2-butylsulfanyl-4-(3,4-dichlorophenyl)thiophene-3-carbonitrile

C15H13Cl2NS2 — CID 134107227

IUPAC2-butylsulfanyl-4-(3,4-dichlorophenyl)thiophene-3-carbonitrile
SMILESCCCCSc1scc(-c2ccc(Cl)c(Cl)c2)c1C#N
InChIInChI=1S/C15H13Cl2NS2/c1-2-3-6-19-15-11(8-18)12(9-20-15)10-4-5-13(16)14(17)7-10/h4-5,7,9H,2-3,6H2,1H3
InChIKeyJDRNJSLLEMJLQM-UHFFFAOYSA-N
MW342.32 g/mol
LogP6.49
Rot. Bonds5

About 2-butylsulfanyl-4-(3,4-dichlorophenyl)thiophene-3-carbonitrile

2-butylsulfanyl-4-(3,4-dichlorophenyl)thiophene-3-carbonitrile (PubChem CID 134107227) has the molecular formula C15H13Cl2NS2 and a molecular weight of 342.32 g/mol. Its IUPAC name is 2-butylsulfanyl-4-(3,4-dichlorophenyl)thiophene-3-carbonitrile.

Molecular Properties

Compound Name2-butylsulfanyl-4-(3,4-dichlorophenyl)thiophene-3-carbonitrile
PubChem CID134107227
Molecular FormulaC15H13Cl2NS2
Molecular Weight342.32 g/mol
Exact Mass340.99
IUPAC Name2-butylsulfanyl-4-(3,4-dichlorophenyl)thiophene-3-carbonitrile
SMILESCCCCSc1scc(-c2ccc(Cl)c(Cl)c2)c1C#N
InChIInChI=1S/C15H13Cl2NS2/c1-2-3-6-19-15-11(8-18)12(9-20-15)10-4-5-13(16)14(17)7-10/h4-5,7,9H,2-3,6H2,1H3
InChIKeyJDRNJSLLEMJLQM-UHFFFAOYSA-N
XLogP6.49
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.32
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-butylsulfanyl-4-(3,4-dichlorophenyl)thiophene-3-carbonitrile?
The IUPAC name of 2-butylsulfanyl-4-(3,4-dichlorophenyl)thiophene-3-carbonitrile (CID 134107227) is 2-butylsulfanyl-4-(3,4-dichlorophenyl)thiophene-3-carbonitrile.
What is the SMILES notation for 2-butylsulfanyl-4-(3,4-dichlorophenyl)thiophene-3-carbonitrile?
The canonical SMILES for 2-butylsulfanyl-4-(3,4-dichlorophenyl)thiophene-3-carbonitrile is CCCCSc1scc(-c2ccc(Cl)c(Cl)c2)c1C#N.
What is the InChIKey of 2-butylsulfanyl-4-(3,4-dichlorophenyl)thiophene-3-carbonitrile?
The InChIKey is JDRNJSLLEMJLQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Cl2NS2/c1-2-3-6-19-15-11(8-18)12(9-20-15)10-4-5-13(16)14(17)7-10/h4-5,7,9H,2-3,6H2,1H3.
What are the key properties of 2-butylsulfanyl-4-(3,4-dichlorophenyl)thiophene-3-carbonitrile?
2-butylsulfanyl-4-(3,4-dichlorophenyl)thiophene-3-carbonitrile has a molecular weight of 342.32 g/mol, XLogP of 6.49, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfanyl-4-(3,4-dichlorophenyl)thiophene-3-carbonitrile is sourced from PubChem (CID 134107227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).