2-isothiocyanatoethylbenzene

C9H9NS — CID 16741

IUPAC2-isothiocyanatoethylbenzene
SMILESS=C=NCCc1ccccc1
InChIInChI=1S/C9H9NS/c11-8-10-7-6-9-4-2-1-3-5-9/h1-5H,6-7H2
InChIKeyIZJDOKYDEWTZSO-UHFFFAOYSA-N
MW163.24 g/mol
LogP2.33
Rot. Bonds3

About 2-isothiocyanatoethylbenzene

2-isothiocyanatoethylbenzene (PubChem CID 16741) has the molecular formula C9H9NS and a molecular weight of 163.24 g/mol. Its IUPAC name is 2-isothiocyanatoethylbenzene.

Molecular Properties

Compound Name2-isothiocyanatoethylbenzene
PubChem CID16741
Molecular FormulaC9H9NS
Molecular Weight163.24 g/mol
Exact Mass163.05
IUPAC Name2-isothiocyanatoethylbenzene
SMILESS=C=NCCc1ccccc1
InChIInChI=1S/C9H9NS/c11-8-10-7-6-9-4-2-1-3-5-9/h1-5H,6-7H2
InChIKeyIZJDOKYDEWTZSO-UHFFFAOYSA-N
XLogP2.33
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.24
LogP ≤ 52.33
H-Bond Donors ≤ 50
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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Related Compounds

Phenethylamine
CID 1001
Benzyl Isothiocyanate
CID 2346
Phenformin
CID 8249
N,N-Dimethylphenylethylamine
CID 25125
(4-Isothiocyanatobutyl)benzene
CID 124881
Phenethyl isocyanate
CID 160602
3-Phenylpropyl isothiocyanate
CID 75815
(1-Isothiocyanatoethyl)benzene
CID 20559
p-Fluorobenzyl isothiocyanate
CID 75963
5-Phenylpentyl isothiocyanate
CID 3025718
Phenylbutyl Isoselenocyanate
CID 25015746
1-(Isothiocyanatomethyl)-4-methylbenzene
CID 19409

Frequently Asked Questions

What is the IUPAC name of 2-isothiocyanatoethylbenzene?
The IUPAC name of 2-isothiocyanatoethylbenzene (CID 16741) is 2-isothiocyanatoethylbenzene.
What is the SMILES notation for 2-isothiocyanatoethylbenzene?
The canonical SMILES for 2-isothiocyanatoethylbenzene is S=C=NCCc1ccccc1.
What is the InChIKey of 2-isothiocyanatoethylbenzene?
The InChIKey is IZJDOKYDEWTZSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NS/c11-8-10-7-6-9-4-2-1-3-5-9/h1-5H,6-7H2.
What are the key properties of 2-isothiocyanatoethylbenzene?
2-isothiocyanatoethylbenzene has a molecular weight of 163.24 g/mol, XLogP of 2.33, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isothiocyanatoethylbenzene is sourced from PubChem (CID 16741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).