1-isothiocyanatoethylbenzene

C9H9NS — CID 20559

IUPAC1-isothiocyanatoethylbenzene
SMILESCC(N=C=S)c1ccccc1
InChIInChI=1S/C9H9NS/c1-8(10-7-11)9-5-3-2-4-6-9/h2-6,8H,1H3
InChIKeyQQCJPTVZIZVKEZ-UHFFFAOYSA-N
MW163.24 g/mol
LogP2.85
Rot. Bonds2

About 1-isothiocyanatoethylbenzene

1-isothiocyanatoethylbenzene (PubChem CID 20559) has the molecular formula C9H9NS and a molecular weight of 163.24 g/mol. Its IUPAC name is 1-isothiocyanatoethylbenzene.

Molecular Properties

Compound Name1-isothiocyanatoethylbenzene
PubChem CID20559
Molecular FormulaC9H9NS
Molecular Weight163.24 g/mol
Exact Mass163.05
IUPAC Name1-isothiocyanatoethylbenzene
SMILESCC(N=C=S)c1ccccc1
InChIInChI=1S/C9H9NS/c1-8(10-7-11)9-5-3-2-4-6-9/h2-6,8H,1H3
InChIKeyQQCJPTVZIZVKEZ-UHFFFAOYSA-N
XLogP2.85
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.24
LogP ≤ 52.85
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

Phenethyl Isothiocyanate
CID 16741
Benzyl Isothiocyanate
CID 2346
1-Phenethylamine
CID 7408
1-Phenethylamine, (-)-
CID 75818
1-Phenethylamine, (+)-
CID 643189
(4-Isothiocyanatobutyl)benzene
CID 124881
3-Phenylpropyl isothiocyanate
CID 75815
Benzenemethanamine, N,N,alpha-trimethyl-
CID 86536
1-Phenylpropan-1-amine
CID 18054
p-Fluorobenzyl isothiocyanate
CID 75963
(1S)-1-phenylpropan-1-amine
CID 6993773
Benzyl(methyl)carbamodithioic acid
CID 421812

Frequently Asked Questions

What is the IUPAC name of 1-isothiocyanatoethylbenzene?
The IUPAC name of 1-isothiocyanatoethylbenzene (CID 20559) is 1-isothiocyanatoethylbenzene.
What is the SMILES notation for 1-isothiocyanatoethylbenzene?
The canonical SMILES for 1-isothiocyanatoethylbenzene is CC(N=C=S)c1ccccc1.
What is the InChIKey of 1-isothiocyanatoethylbenzene?
The InChIKey is QQCJPTVZIZVKEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NS/c1-8(10-7-11)9-5-3-2-4-6-9/h2-6,8H,1H3.
What are the key properties of 1-isothiocyanatoethylbenzene?
1-isothiocyanatoethylbenzene has a molecular weight of 163.24 g/mol, XLogP of 2.85, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isothiocyanatoethylbenzene is sourced from PubChem (CID 20559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).