[1-(4-bromophenyl)-2-thiocyanatoethyl] thiocyanate

C10H7BrN2S2 — CID 11066478

IUPAC[1-(4-bromophenyl)-2-thiocyanatoethyl] thiocyanate
SMILESN#CSCC(SC#N)c1ccc(Br)cc1
InChIInChI=1S/C10H7BrN2S2/c11-9-3-1-8(2-4-9)10(15-7-13)5-14-6-12/h1-4,10H,5H2
InChIKeyMWIOZCLCAAETQW-UHFFFAOYSA-N
MW299.22 g/mol
LogP3.92
Rot. Bonds4

About [1-(4-bromophenyl)-2-thiocyanatoethyl] thiocyanate

[1-(4-bromophenyl)-2-thiocyanatoethyl] thiocyanate (PubChem CID 11066478) has the molecular formula C10H7BrN2S2 and a molecular weight of 299.22 g/mol. Its IUPAC name is [1-(4-bromophenyl)-2-thiocyanatoethyl] thiocyanate.

Molecular Properties

Compound Name[1-(4-bromophenyl)-2-thiocyanatoethyl] thiocyanate
PubChem CID11066478
Molecular FormulaC10H7BrN2S2
Molecular Weight299.22 g/mol
Exact Mass297.92
IUPAC Name[1-(4-bromophenyl)-2-thiocyanatoethyl] thiocyanate
SMILESN#CSCC(SC#N)c1ccc(Br)cc1
InChIInChI=1S/C10H7BrN2S2/c11-9-3-1-8(2-4-9)10(15-7-13)5-14-6-12/h1-4,10H,5H2
InChIKeyMWIOZCLCAAETQW-UHFFFAOYSA-N
XLogP3.92
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.22
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(4-bromophenyl)-2-thiocyanatoethyl] thiocyanate?
The IUPAC name of [1-(4-bromophenyl)-2-thiocyanatoethyl] thiocyanate (CID 11066478) is [1-(4-bromophenyl)-2-thiocyanatoethyl] thiocyanate.
What is the SMILES notation for [1-(4-bromophenyl)-2-thiocyanatoethyl] thiocyanate?
The canonical SMILES for [1-(4-bromophenyl)-2-thiocyanatoethyl] thiocyanate is N#CSCC(SC#N)c1ccc(Br)cc1.
What is the InChIKey of [1-(4-bromophenyl)-2-thiocyanatoethyl] thiocyanate?
The InChIKey is MWIOZCLCAAETQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrN2S2/c11-9-3-1-8(2-4-9)10(15-7-13)5-14-6-12/h1-4,10H,5H2.
What are the key properties of [1-(4-bromophenyl)-2-thiocyanatoethyl] thiocyanate?
[1-(4-bromophenyl)-2-thiocyanatoethyl] thiocyanate has a molecular weight of 299.22 g/mol, XLogP of 3.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-bromophenyl)-2-thiocyanatoethyl] thiocyanate is sourced from PubChem (CID 11066478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).