2-isothiocyanatoethylsulfanylbenzene

C9H9NS2 — CID 4962505

IUPAC2-isothiocyanatoethylsulfanylbenzene
SMILESS=C=NCCSc1ccccc1
InChIInChI=1S/C9H9NS2/c11-8-10-6-7-12-9-4-2-1-3-5-9/h1-5H,6-7H2
InChIKeyRXQJAAYHHRTWQT-UHFFFAOYSA-N
MW195.31 g/mol
LogP2.88
Rot. Bonds4

About 2-isothiocyanatoethylsulfanylbenzene

2-isothiocyanatoethylsulfanylbenzene (PubChem CID 4962505) has the molecular formula C9H9NS2 and a molecular weight of 195.31 g/mol. Its IUPAC name is 2-isothiocyanatoethylsulfanylbenzene.

Molecular Properties

Compound Name2-isothiocyanatoethylsulfanylbenzene
PubChem CID4962505
Molecular FormulaC9H9NS2
Molecular Weight195.31 g/mol
Exact Mass195.02
IUPAC Name2-isothiocyanatoethylsulfanylbenzene
SMILESS=C=NCCSc1ccccc1
InChIInChI=1S/C9H9NS2/c11-8-10-6-7-12-9-4-2-1-3-5-9/h1-5H,6-7H2
InChIKeyRXQJAAYHHRTWQT-UHFFFAOYSA-N
XLogP2.88
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 2-isothiocyanatoethylsulfanylbenzene?
The IUPAC name of 2-isothiocyanatoethylsulfanylbenzene (CID 4962505) is 2-isothiocyanatoethylsulfanylbenzene.
What is the SMILES notation for 2-isothiocyanatoethylsulfanylbenzene?
The canonical SMILES for 2-isothiocyanatoethylsulfanylbenzene is S=C=NCCSc1ccccc1.
What is the InChIKey of 2-isothiocyanatoethylsulfanylbenzene?
The InChIKey is RXQJAAYHHRTWQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NS2/c11-8-10-6-7-12-9-4-2-1-3-5-9/h1-5H,6-7H2.
What are the key properties of 2-isothiocyanatoethylsulfanylbenzene?
2-isothiocyanatoethylsulfanylbenzene has a molecular weight of 195.31 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isothiocyanatoethylsulfanylbenzene is sourced from PubChem (CID 4962505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).