2-benzylsulfanyl-6-iodobenzonitrile

C14H10INS — CID 24808327

IUPAC2-benzylsulfanyl-6-iodobenzonitrile
SMILESN#Cc1c(I)cccc1SCc1ccccc1
InChIInChI=1S/C14H10INS/c15-13-7-4-8-14(12(13)9-16)17-10-11-5-2-1-3-6-11/h1-8H,10H2
InChIKeyXNPDTAFCCZSDEZ-UHFFFAOYSA-N
MW351.21 g/mol
LogP4.46
Rot. Bonds3

About 2-benzylsulfanyl-6-iodobenzonitrile

2-benzylsulfanyl-6-iodobenzonitrile (PubChem CID 24808327) has the molecular formula C14H10INS and a molecular weight of 351.21 g/mol. Its IUPAC name is 2-benzylsulfanyl-6-iodobenzonitrile.

Molecular Properties

Compound Name2-benzylsulfanyl-6-iodobenzonitrile
PubChem CID24808327
Molecular FormulaC14H10INS
Molecular Weight351.21 g/mol
Exact Mass350.96
IUPAC Name2-benzylsulfanyl-6-iodobenzonitrile
SMILESN#Cc1c(I)cccc1SCc1ccccc1
InChIInChI=1S/C14H10INS/c15-13-7-4-8-14(12(13)9-16)17-10-11-5-2-1-3-6-11/h1-8H,10H2
InChIKeyXNPDTAFCCZSDEZ-UHFFFAOYSA-N
XLogP4.46
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.21
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-6-iodobenzonitrile?
The IUPAC name of 2-benzylsulfanyl-6-iodobenzonitrile (CID 24808327) is 2-benzylsulfanyl-6-iodobenzonitrile.
What is the SMILES notation for 2-benzylsulfanyl-6-iodobenzonitrile?
The canonical SMILES for 2-benzylsulfanyl-6-iodobenzonitrile is N#Cc1c(I)cccc1SCc1ccccc1.
What is the InChIKey of 2-benzylsulfanyl-6-iodobenzonitrile?
The InChIKey is XNPDTAFCCZSDEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10INS/c15-13-7-4-8-14(12(13)9-16)17-10-11-5-2-1-3-6-11/h1-8H,10H2.
What are the key properties of 2-benzylsulfanyl-6-iodobenzonitrile?
2-benzylsulfanyl-6-iodobenzonitrile has a molecular weight of 351.21 g/mol, XLogP of 4.46, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-6-iodobenzonitrile is sourced from PubChem (CID 24808327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).