isothiocyanic acid;hydroiodide

CH2INS — CID 18424068

IUPACisothiocyanic acid;hydroiodide
SMILESI.N=C=S
InChIInChI=1S/CHNS.HI/c2-1-3;/h2H;1H
InChIKeyBDQQEBOMACMQFZ-UHFFFAOYSA-N
MW187.00 g/mol
LogP1.29
Rot. Bonds

About isothiocyanic acid;hydroiodide

isothiocyanic acid;hydroiodide (PubChem CID 18424068) has the molecular formula CH2INS and a molecular weight of 187.00 g/mol. Its IUPAC name is isothiocyanic acid;hydroiodide.

Molecular Properties

Compound Nameisothiocyanic acid;hydroiodide
PubChem CID18424068
Molecular FormulaCH2INS
Molecular Weight187.00 g/mol
Exact Mass186.90
IUPAC Nameisothiocyanic acid;hydroiodide
SMILESI.N=C=S
InChIInChI=1S/CHNS.HI/c2-1-3;/h2H;1H
InChIKeyBDQQEBOMACMQFZ-UHFFFAOYSA-N
XLogP1.29
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms4
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.00
LogP ≤ 51.29
H-Bond Donors ≤ 51
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'}

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Frequently Asked Questions

What is the IUPAC name of isothiocyanic acid;hydroiodide?
The IUPAC name of isothiocyanic acid;hydroiodide (CID 18424068) is isothiocyanic acid;hydroiodide.
What is the SMILES notation for isothiocyanic acid;hydroiodide?
The canonical SMILES for isothiocyanic acid;hydroiodide is I.N=C=S.
What is the InChIKey of isothiocyanic acid;hydroiodide?
The InChIKey is BDQQEBOMACMQFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/CHNS.HI/c2-1-3;/h2H;1H.
What are the key properties of isothiocyanic acid;hydroiodide?
isothiocyanic acid;hydroiodide has a molecular weight of 187.00 g/mol, XLogP of 1.29, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for isothiocyanic acid;hydroiodide is sourced from PubChem (CID 18424068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).