2-iodobenzoyl isothiocyanate

C8H4INOS — CID 15650510

IUPAC2-iodobenzoyl isothiocyanate
SMILESO=C(N=C=S)c1ccccc1I
InChIInChI=1S/C8H4INOS/c9-7-4-2-1-3-6(7)8(11)10-5-12/h1-4H
InChIKeyOGGLVWZTEISGJW-UHFFFAOYSA-N
MW289.10 g/mol
LogP2.53
Rot. Bonds1

About 2-iodobenzoyl isothiocyanate

2-iodobenzoyl isothiocyanate (PubChem CID 15650510) has the molecular formula C8H4INOS and a molecular weight of 289.10 g/mol. Its IUPAC name is 2-iodobenzoyl isothiocyanate.

Molecular Properties

Compound Name2-iodobenzoyl isothiocyanate
PubChem CID15650510
Molecular FormulaC8H4INOS
Molecular Weight289.10 g/mol
Exact Mass288.91
IUPAC Name2-iodobenzoyl isothiocyanate
SMILESO=C(N=C=S)c1ccccc1I
InChIInChI=1S/C8H4INOS/c9-7-4-2-1-3-6(7)8(11)10-5-12/h1-4H
InChIKeyOGGLVWZTEISGJW-UHFFFAOYSA-N
XLogP2.53
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.10
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-iodobenzoyl isothiocyanate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2-iodophenyl)-phosphanylmethanone
CID 71171562
2-iodobenzamide
CID 160670857
naphthalene-2-carbonyl isothiocyanate
CID 2113413
dichloromethane;2-iodobenzoyl chloride
CID 174929981
cycloheptyl-(2-iodophenyl)methanone
CID 115794862
N-cyano-2-iodo-N-methylbenzamide
CID 130884636
(2-iodobenzoyl)oxyboronic acid
CID 134957148
4-(2-iodophenyl)-4-oxobutanoic acid
CID 24727008
phenyl 2-iodobenzoate
CID 11416063
N'-hydroxy-2-iodobenzenecarboximidamide
CID 6269117
1-iodo-2-(1,2,2-triiodoethenyl)benzene
CID 139766406
2-iodo-N-prop-2-ynylbenzamide
CID 18110013

Frequently Asked Questions

What is the IUPAC name of 2-iodobenzoyl isothiocyanate?
The IUPAC name of 2-iodobenzoyl isothiocyanate (CID 15650510) is 2-iodobenzoyl isothiocyanate.
What is the SMILES notation for 2-iodobenzoyl isothiocyanate?
The canonical SMILES for 2-iodobenzoyl isothiocyanate is O=C(N=C=S)c1ccccc1I.
What is the InChIKey of 2-iodobenzoyl isothiocyanate?
The InChIKey is OGGLVWZTEISGJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4INOS/c9-7-4-2-1-3-6(7)8(11)10-5-12/h1-4H.
What are the key properties of 2-iodobenzoyl isothiocyanate?
2-iodobenzoyl isothiocyanate has a molecular weight of 289.10 g/mol, XLogP of 2.53, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodobenzoyl isothiocyanate is sourced from PubChem (CID 15650510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).