(2-iodo-3,3-diphenylprop-2-enyl) thiocyanate

C16H12INS — CID 132524799

IUPAC(2-iodo-3,3-diphenylprop-2-enyl) thiocyanate
SMILESN#CSCC(I)=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C16H12INS/c17-15(11-19-12-18)16(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10H,11H2
InChIKeySFRZZBMQOJTAAN-UHFFFAOYSA-N
MW377.25 g/mol
LogP5.10
Rot. Bonds4

About (2-iodo-3,3-diphenylprop-2-enyl) thiocyanate

(2-iodo-3,3-diphenylprop-2-enyl) thiocyanate (PubChem CID 132524799) has the molecular formula C16H12INS and a molecular weight of 377.25 g/mol. Its IUPAC name is (2-iodo-3,3-diphenylprop-2-enyl) thiocyanate.

Molecular Properties

Compound Name(2-iodo-3,3-diphenylprop-2-enyl) thiocyanate
PubChem CID132524799
Molecular FormulaC16H12INS
Molecular Weight377.25 g/mol
Exact Mass376.97
IUPAC Name(2-iodo-3,3-diphenylprop-2-enyl) thiocyanate
SMILESN#CSCC(I)=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C16H12INS/c17-15(11-19-12-18)16(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10H,11H2
InChIKeySFRZZBMQOJTAAN-UHFFFAOYSA-N
XLogP5.10
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.25
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3-chloro-2,3-diiodoprop-2-enyl) thiocyanate
CID 54425680
[2-oxo-2-(4-phenylphenyl)ethyl] thiocyanate
CID 13180596
[(Z)-4-azido-2-phenylbut-2-enyl] thiocyanate
CID 169084419
benzonitrile;hypoiodous acid
CID 174504508
(2-oxo-4-phenylbut-3-enyl) thiocyanate
CID 88733507
[2-(3-fluorophenyl)-2-oxoethyl] thiocyanate
CID 86245147
phosphane;1,2,2-triphenylethenylbenzene
CID 157288563
CID 67882804
CID 67882804
[2-(2-ethenylphenyl)-2-oxoethyl] thiocyanate
CID 88733506
[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl] thiocyanate
CID 121006509
CID 135034827
CID 135034827
dilithium;hydride;1,2,2-triphenylethenylbenzene
CID 173364079

Frequently Asked Questions

What is the IUPAC name of (2-iodo-3,3-diphenylprop-2-enyl) thiocyanate?
The IUPAC name of (2-iodo-3,3-diphenylprop-2-enyl) thiocyanate (CID 132524799) is (2-iodo-3,3-diphenylprop-2-enyl) thiocyanate.
What is the SMILES notation for (2-iodo-3,3-diphenylprop-2-enyl) thiocyanate?
The canonical SMILES for (2-iodo-3,3-diphenylprop-2-enyl) thiocyanate is N#CSCC(I)=C(c1ccccc1)c1ccccc1.
What is the InChIKey of (2-iodo-3,3-diphenylprop-2-enyl) thiocyanate?
The InChIKey is SFRZZBMQOJTAAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12INS/c17-15(11-19-12-18)16(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10H,11H2.
What are the key properties of (2-iodo-3,3-diphenylprop-2-enyl) thiocyanate?
(2-iodo-3,3-diphenylprop-2-enyl) thiocyanate has a molecular weight of 377.25 g/mol, XLogP of 5.10, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-iodo-3,3-diphenylprop-2-enyl) thiocyanate is sourced from PubChem (CID 132524799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).