isothiocyanic acid;hydrochloride

CH2ClNS — CID 141053776

IUPACisothiocyanic acid;hydrochloride
SMILESCl.N=C=S
InChIInChI=1S/CHNS.ClH/c2-1-3;/h2H;1H
InChIKeyOJHVIKMOZPJMKO-UHFFFAOYSA-N
MW95.55 g/mol
LogP1.09
Rot. Bonds

About isothiocyanic acid;hydrochloride

isothiocyanic acid;hydrochloride (PubChem CID 141053776) has the molecular formula CH2ClNS and a molecular weight of 95.55 g/mol. Its IUPAC name is isothiocyanic acid;hydrochloride.

Molecular Properties

Compound Nameisothiocyanic acid;hydrochloride
PubChem CID141053776
Molecular FormulaCH2ClNS
Molecular Weight95.55 g/mol
Exact Mass94.96
IUPAC Nameisothiocyanic acid;hydrochloride
SMILESCl.N=C=S
InChIInChI=1S/CHNS.ClH/c2-1-3;/h2H;1H
InChIKeyOJHVIKMOZPJMKO-UHFFFAOYSA-N
XLogP1.09
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms4
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50095.55
LogP ≤ 51.09
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;hydrochloride?
The IUPAC name of isothiocyanic acid;hydrochloride (CID 141053776) is isothiocyanic acid;hydrochloride.
What is the SMILES notation for isothiocyanic acid;hydrochloride?
The canonical SMILES for isothiocyanic acid;hydrochloride is Cl.N=C=S.
What is the InChIKey of isothiocyanic acid;hydrochloride?
The InChIKey is OJHVIKMOZPJMKO-UHFFFAOYSA-N. The full InChI is InChI=1S/CHNS.ClH/c2-1-3;/h2H;1H.
What are the key properties of isothiocyanic acid;hydrochloride?
isothiocyanic acid;hydrochloride has a molecular weight of 95.55 g/mol, XLogP of 1.09, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for isothiocyanic acid;hydrochloride is sourced from PubChem (CID 141053776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).