[2-(4-methylphenyl)-3-thiocyanatopropyl] thiocyanate

C12H12N2S2 — CID 19049705

IUPAC[2-(4-methylphenyl)-3-thiocyanatopropyl] thiocyanate
SMILESCc1ccc(C(CSC#N)CSC#N)cc1
InChIInChI=1S/C12H12N2S2/c1-10-2-4-11(5-3-10)12(6-15-8-13)7-16-9-14/h2-5,12H,6-7H2,1H3
InChIKeyBPODWWZMXOJJDG-UHFFFAOYSA-N
MW248.38 g/mol
LogP3.51
Rot. Bonds5

About [2-(4-methylphenyl)-3-thiocyanatopropyl] thiocyanate

[2-(4-methylphenyl)-3-thiocyanatopropyl] thiocyanate (PubChem CID 19049705) has the molecular formula C12H12N2S2 and a molecular weight of 248.38 g/mol. Its IUPAC name is [2-(4-methylphenyl)-3-thiocyanatopropyl] thiocyanate.

Molecular Properties

Compound Name[2-(4-methylphenyl)-3-thiocyanatopropyl] thiocyanate
PubChem CID19049705
Molecular FormulaC12H12N2S2
Molecular Weight248.38 g/mol
Exact Mass248.04
IUPAC Name[2-(4-methylphenyl)-3-thiocyanatopropyl] thiocyanate
SMILESCc1ccc(C(CSC#N)CSC#N)cc1
InChIInChI=1S/C12H12N2S2/c1-10-2-4-11(5-3-10)12(6-15-8-13)7-16-9-14/h2-5,12H,6-7H2,1H3
InChIKeyBPODWWZMXOJJDG-UHFFFAOYSA-N
XLogP3.51
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.38
LogP ≤ 53.51
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 [2-(4-methylphenyl)-3-thiocyanatopropyl] thiocyanate?
The IUPAC name of [2-(4-methylphenyl)-3-thiocyanatopropyl] thiocyanate (CID 19049705) is [2-(4-methylphenyl)-3-thiocyanatopropyl] thiocyanate.
What is the SMILES notation for [2-(4-methylphenyl)-3-thiocyanatopropyl] thiocyanate?
The canonical SMILES for [2-(4-methylphenyl)-3-thiocyanatopropyl] thiocyanate is Cc1ccc(C(CSC#N)CSC#N)cc1.
What is the InChIKey of [2-(4-methylphenyl)-3-thiocyanatopropyl] thiocyanate?
The InChIKey is BPODWWZMXOJJDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2S2/c1-10-2-4-11(5-3-10)12(6-15-8-13)7-16-9-14/h2-5,12H,6-7H2,1H3.
What are the key properties of [2-(4-methylphenyl)-3-thiocyanatopropyl] thiocyanate?
[2-(4-methylphenyl)-3-thiocyanatopropyl] thiocyanate has a molecular weight of 248.38 g/mol, XLogP of 3.51, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylphenyl)-3-thiocyanatopropyl] thiocyanate is sourced from PubChem (CID 19049705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).