isothiocyanic acid;toluene

C8H9NS — CID 87226485

IUPACisothiocyanic acid;toluene
SMILESCc1ccccc1.N=C=S
InChIInChI=1S/C7H8.CHNS/c1-7-5-3-2-4-6-7;2-1-3/h2-6H,1H3;2H
InChIKeyZRBFSULGNPXCMK-UHFFFAOYSA-N
MW151.23 g/mol
LogP2.66
Rot. Bonds

About isothiocyanic acid;toluene

isothiocyanic acid;toluene (PubChem CID 87226485) has the molecular formula C8H9NS and a molecular weight of 151.23 g/mol. Its IUPAC name is isothiocyanic acid;toluene.

Molecular Properties

Compound Nameisothiocyanic acid;toluene
PubChem CID87226485
Molecular FormulaC8H9NS
Molecular Weight151.23 g/mol
Exact Mass151.05
IUPAC Nameisothiocyanic acid;toluene
SMILESCc1ccccc1.N=C=S
InChIInChI=1S/C7H8.CHNS/c1-7-5-3-2-4-6-7;2-1-3/h2-6H,1H3;2H
InChIKeyZRBFSULGNPXCMK-UHFFFAOYSA-N
XLogP2.66
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.23
LogP ≤ 52.66
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;toluene?
The IUPAC name of isothiocyanic acid;toluene (CID 87226485) is isothiocyanic acid;toluene.
What is the SMILES notation for isothiocyanic acid;toluene?
The canonical SMILES for isothiocyanic acid;toluene is Cc1ccccc1.N=C=S.
What is the InChIKey of isothiocyanic acid;toluene?
The InChIKey is ZRBFSULGNPXCMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8.CHNS/c1-7-5-3-2-4-6-7;2-1-3/h2-6H,1H3;2H.
What are the key properties of isothiocyanic acid;toluene?
isothiocyanic acid;toluene has a molecular weight of 151.23 g/mol, XLogP of 2.66, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for isothiocyanic acid;toluene is sourced from PubChem (CID 87226485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).