isothiocyanatobenzene;isothiocyanic acid

C8H6N2S2 — CID 87534158

IUPACisothiocyanatobenzene;isothiocyanic acid
SMILESN=C=S.S=C=Nc1ccccc1
InChIInChI=1S/C7H5NS.CHNS/c9-6-8-7-4-2-1-3-5-7;2-1-3/h1-5H;2H
InChIKeyWXAVAWMCNHCCPA-UHFFFAOYSA-N
MW194.28 g/mol
LogP3.09
Rot. Bonds1

About isothiocyanatobenzene;isothiocyanic acid

isothiocyanatobenzene;isothiocyanic acid (PubChem CID 87534158) has the molecular formula C8H6N2S2 and a molecular weight of 194.28 g/mol. Its IUPAC name is isothiocyanatobenzene;isothiocyanic acid.

Molecular Properties

Compound Nameisothiocyanatobenzene;isothiocyanic acid
PubChem CID87534158
Molecular FormulaC8H6N2S2
Molecular Weight194.28 g/mol
Exact Mass194.00
IUPAC Nameisothiocyanatobenzene;isothiocyanic acid
SMILESN=C=S.S=C=Nc1ccccc1
InChIInChI=1S/C7H5NS.CHNS/c9-6-8-7-4-2-1-3-5-7;2-1-3/h1-5H;2H
InChIKeyWXAVAWMCNHCCPA-UHFFFAOYSA-N
XLogP3.09
TPSA36.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.28
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 isothiocyanatobenzene;isothiocyanic acid?
The IUPAC name of isothiocyanatobenzene;isothiocyanic acid (CID 87534158) is isothiocyanatobenzene;isothiocyanic acid.
What is the SMILES notation for isothiocyanatobenzene;isothiocyanic acid?
The canonical SMILES for isothiocyanatobenzene;isothiocyanic acid is N=C=S.S=C=Nc1ccccc1.
What is the InChIKey of isothiocyanatobenzene;isothiocyanic acid?
The InChIKey is WXAVAWMCNHCCPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NS.CHNS/c9-6-8-7-4-2-1-3-5-7;2-1-3/h1-5H;2H.
What are the key properties of isothiocyanatobenzene;isothiocyanic acid?
isothiocyanatobenzene;isothiocyanic acid has a molecular weight of 194.28 g/mol, XLogP of 3.09, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for isothiocyanatobenzene;isothiocyanic acid is sourced from PubChem (CID 87534158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).