1-ethyl-2-isothiocyanatobenzene

C9H9NS — CID 2796213

IUPAC1-ethyl-2-isothiocyanatobenzene
SMILESCCc1ccccc1N=C=S
InChIInChI=1S/C9H9NS/c1-2-8-5-3-4-6-9(8)10-7-11/h3-6H,2H2,1H3
InChIKeyOVAFDUCMHLFDIG-UHFFFAOYSA-N
MW163.24 g/mol
LogP2.98
Rot. Bonds2

About 1-ethyl-2-isothiocyanatobenzene

1-ethyl-2-isothiocyanatobenzene (PubChem CID 2796213) has the molecular formula C9H9NS and a molecular weight of 163.24 g/mol. Its IUPAC name is 1-ethyl-2-isothiocyanatobenzene.

Molecular Properties

Compound Name1-ethyl-2-isothiocyanatobenzene
PubChem CID2796213
Molecular FormulaC9H9NS
Molecular Weight163.24 g/mol
Exact Mass163.05
IUPAC Name1-ethyl-2-isothiocyanatobenzene
SMILESCCc1ccccc1N=C=S
InChIInChI=1S/C9H9NS/c1-2-8-5-3-4-6-9(8)10-7-11/h3-6H,2H2,1H3
InChIKeyOVAFDUCMHLFDIG-UHFFFAOYSA-N
XLogP2.98
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 ≤ 52.98
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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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-isothiocyanatobenzene?
The IUPAC name of 1-ethyl-2-isothiocyanatobenzene (CID 2796213) is 1-ethyl-2-isothiocyanatobenzene.
What is the SMILES notation for 1-ethyl-2-isothiocyanatobenzene?
The canonical SMILES for 1-ethyl-2-isothiocyanatobenzene is CCc1ccccc1N=C=S.
What is the InChIKey of 1-ethyl-2-isothiocyanatobenzene?
The InChIKey is OVAFDUCMHLFDIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NS/c1-2-8-5-3-4-6-9(8)10-7-11/h3-6H,2H2,1H3.
What are the key properties of 1-ethyl-2-isothiocyanatobenzene?
1-ethyl-2-isothiocyanatobenzene has a molecular weight of 163.24 g/mol, XLogP of 2.98, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-isothiocyanatobenzene is sourced from PubChem (CID 2796213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).