isothiocyanic acid;hydrobromide

CH2BrNS — CID 87759279

IUPACisothiocyanic acid;hydrobromide
SMILESBr.N=C=S
InChIInChI=1S/CHNS.BrH/c2-1-3;/h2H;1H
InChIKeyJTUZVBSYUYZTAE-UHFFFAOYSA-N
MW140.00 g/mol
LogP1.25
Rot. Bonds

About isothiocyanic acid;hydrobromide

isothiocyanic acid;hydrobromide (PubChem CID 87759279) has the molecular formula CH2BrNS and a molecular weight of 140.00 g/mol. Its IUPAC name is isothiocyanic acid;hydrobromide.

Molecular Properties

Compound Nameisothiocyanic acid;hydrobromide
PubChem CID87759279
Molecular FormulaCH2BrNS
Molecular Weight140.00 g/mol
Exact Mass138.91
IUPAC Nameisothiocyanic acid;hydrobromide
SMILESBr.N=C=S
InChIInChI=1S/CHNS.BrH/c2-1-3;/h2H;1H
InChIKeyJTUZVBSYUYZTAE-UHFFFAOYSA-N
XLogP1.25
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms4
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.00
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 isothiocyanic acid;hydrobromide?
The IUPAC name of isothiocyanic acid;hydrobromide (CID 87759279) is isothiocyanic acid;hydrobromide.
What is the SMILES notation for isothiocyanic acid;hydrobromide?
The canonical SMILES for isothiocyanic acid;hydrobromide is Br.N=C=S.
What is the InChIKey of isothiocyanic acid;hydrobromide?
The InChIKey is JTUZVBSYUYZTAE-UHFFFAOYSA-N. The full InChI is InChI=1S/CHNS.BrH/c2-1-3;/h2H;1H.
What are the key properties of isothiocyanic acid;hydrobromide?
isothiocyanic acid;hydrobromide has a molecular weight of 140.00 g/mol, XLogP of 1.25, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for isothiocyanic acid;hydrobromide is sourced from PubChem (CID 87759279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).