2-[(3-bromophenyl)methylsulfanyl]-N-(cyclooctylideneamino)acetamide

C17H23BrN2OS — CID 611608

IUPAC2-[(3-bromophenyl)methylsulfanyl]-N-(cyclooctylideneamino)acetamide
SMILESO=C(CSCc1cccc(Br)c1)NN=C1CCCCCCC1
InChIInChI=1S/C17H23BrN2OS/c18-15-8-6-7-14(11-15)12-22-13-17(21)20-19-16-9-4-2-1-3-5-10-16/h6-8,11H,1-5,9-10,12-13H2,(H,20,21)
InChIKeyXYOBNIADPNSESV-UHFFFAOYSA-N
MW383.36 g/mol
LogP4.90
Rot. Bonds5

About 2-[(3-bromophenyl)methylsulfanyl]-N-(cyclooctylideneamino)acetamide

2-[(3-bromophenyl)methylsulfanyl]-N-(cyclooctylideneamino)acetamide (PubChem CID 611608) has the molecular formula C17H23BrN2OS and a molecular weight of 383.36 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methylsulfanyl]-N-(cyclooctylideneamino)acetamide.

Molecular Properties

Compound Name2-[(3-bromophenyl)methylsulfanyl]-N-(cyclooctylideneamino)acetamide
PubChem CID611608
Molecular FormulaC17H23BrN2OS
Molecular Weight383.36 g/mol
Exact Mass382.07
IUPAC Name2-[(3-bromophenyl)methylsulfanyl]-N-(cyclooctylideneamino)acetamide
SMILESO=C(CSCc1cccc(Br)c1)NN=C1CCCCCCC1
InChIInChI=1S/C17H23BrN2OS/c18-15-8-6-7-14(11-15)12-22-13-17(21)20-19-16-9-4-2-1-3-5-10-16/h6-8,11H,1-5,9-10,12-13H2,(H,20,21)
InChIKeyXYOBNIADPNSESV-UHFFFAOYSA-N
XLogP4.90
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.36
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methylsulfanyl]-N-(cyclooctylideneamino)acetamide?
The IUPAC name of 2-[(3-bromophenyl)methylsulfanyl]-N-(cyclooctylideneamino)acetamide (CID 611608) is 2-[(3-bromophenyl)methylsulfanyl]-N-(cyclooctylideneamino)acetamide.
What is the SMILES notation for 2-[(3-bromophenyl)methylsulfanyl]-N-(cyclooctylideneamino)acetamide?
The canonical SMILES for 2-[(3-bromophenyl)methylsulfanyl]-N-(cyclooctylideneamino)acetamide is O=C(CSCc1cccc(Br)c1)NN=C1CCCCCCC1.
What is the InChIKey of 2-[(3-bromophenyl)methylsulfanyl]-N-(cyclooctylideneamino)acetamide?
The InChIKey is XYOBNIADPNSESV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrN2OS/c18-15-8-6-7-14(11-15)12-22-13-17(21)20-19-16-9-4-2-1-3-5-10-16/h6-8,11H,1-5,9-10,12-13H2,(H,20,21).
What are the key properties of 2-[(3-bromophenyl)methylsulfanyl]-N-(cyclooctylideneamino)acetamide?
2-[(3-bromophenyl)methylsulfanyl]-N-(cyclooctylideneamino)acetamide has a molecular weight of 383.36 g/mol, XLogP of 4.90, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)methylsulfanyl]-N-(cyclooctylideneamino)acetamide is sourced from PubChem (CID 611608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).