(2-isothiocyanato-2-methyl-4-phenylbut-3-enyl) thiocyanate

C13H12N2S2 — CID 85427827

IUPAC(2-isothiocyanato-2-methyl-4-phenylbut-3-enyl) thiocyanate
SMILESCC(C=Cc1ccccc1)(CSC#N)N=C=S
InChIInChI=1S/C13H12N2S2/c1-13(15-11-16,9-17-10-14)8-7-12-5-3-2-4-6-12/h2-8H,9H2,1H3
InChIKeyMIGYFQZUZMEQOH-UHFFFAOYSA-N
MW260.39 g/mol
LogP3.78
Rot. Bonds5

About (2-isothiocyanato-2-methyl-4-phenylbut-3-enyl) thiocyanate

(2-isothiocyanato-2-methyl-4-phenylbut-3-enyl) thiocyanate (PubChem CID 85427827) has the molecular formula C13H12N2S2 and a molecular weight of 260.39 g/mol. Its IUPAC name is (2-isothiocyanato-2-methyl-4-phenylbut-3-enyl) thiocyanate.

Molecular Properties

Compound Name(2-isothiocyanato-2-methyl-4-phenylbut-3-enyl) thiocyanate
PubChem CID85427827
Molecular FormulaC13H12N2S2
Molecular Weight260.39 g/mol
Exact Mass260.04
IUPAC Name(2-isothiocyanato-2-methyl-4-phenylbut-3-enyl) thiocyanate
SMILESCC(C=Cc1ccccc1)(CSC#N)N=C=S
InChIInChI=1S/C13H12N2S2/c1-13(15-11-16,9-17-10-14)8-7-12-5-3-2-4-6-12/h2-8H,9H2,1H3
InChIKeyMIGYFQZUZMEQOH-UHFFFAOYSA-N
XLogP3.78
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.39
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-isothiocyanato-2-methyl-4-phenylbut-3-enyl) thiocyanate?
The IUPAC name of (2-isothiocyanato-2-methyl-4-phenylbut-3-enyl) thiocyanate (CID 85427827) is (2-isothiocyanato-2-methyl-4-phenylbut-3-enyl) thiocyanate.
What is the SMILES notation for (2-isothiocyanato-2-methyl-4-phenylbut-3-enyl) thiocyanate?
The canonical SMILES for (2-isothiocyanato-2-methyl-4-phenylbut-3-enyl) thiocyanate is CC(C=Cc1ccccc1)(CSC#N)N=C=S.
What is the InChIKey of (2-isothiocyanato-2-methyl-4-phenylbut-3-enyl) thiocyanate?
The InChIKey is MIGYFQZUZMEQOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2S2/c1-13(15-11-16,9-17-10-14)8-7-12-5-3-2-4-6-12/h2-8H,9H2,1H3.
What are the key properties of (2-isothiocyanato-2-methyl-4-phenylbut-3-enyl) thiocyanate?
(2-isothiocyanato-2-methyl-4-phenylbut-3-enyl) thiocyanate has a molecular weight of 260.39 g/mol, XLogP of 3.78, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-isothiocyanato-2-methyl-4-phenylbut-3-enyl) thiocyanate is sourced from PubChem (CID 85427827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).