2-(2-isothiocyanatopropyl)thiophene

C8H9NS2 — CID 63292130

IUPAC2-(2-isothiocyanatopropyl)thiophene
SMILESCC(Cc1cccs1)N=C=S
InChIInChI=1S/C8H9NS2/c1-7(9-6-10)5-8-3-2-4-11-8/h2-4,7H,5H2,1H3
InChIKeyFXSBDRPEIZOPNM-UHFFFAOYSA-N
MW183.30 g/mol
LogP2.78
Rot. Bonds3

About 2-(2-isothiocyanatopropyl)thiophene

2-(2-isothiocyanatopropyl)thiophene (PubChem CID 63292130) has the molecular formula C8H9NS2 and a molecular weight of 183.30 g/mol. Its IUPAC name is 2-(2-isothiocyanatopropyl)thiophene.

Molecular Properties

Compound Name2-(2-isothiocyanatopropyl)thiophene
PubChem CID63292130
Molecular FormulaC8H9NS2
Molecular Weight183.30 g/mol
Exact Mass183.02
IUPAC Name2-(2-isothiocyanatopropyl)thiophene
SMILESCC(Cc1cccs1)N=C=S
InChIInChI=1S/C8H9NS2/c1-7(9-6-10)5-8-3-2-4-11-8/h2-4,7H,5H2,1H3
InChIKeyFXSBDRPEIZOPNM-UHFFFAOYSA-N
XLogP2.78
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.30
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2-(2-isothiocyanatopropyl)thiophene?
The IUPAC name of 2-(2-isothiocyanatopropyl)thiophene (CID 63292130) is 2-(2-isothiocyanatopropyl)thiophene.
What is the SMILES notation for 2-(2-isothiocyanatopropyl)thiophene?
The canonical SMILES for 2-(2-isothiocyanatopropyl)thiophene is CC(Cc1cccs1)N=C=S.
What is the InChIKey of 2-(2-isothiocyanatopropyl)thiophene?
The InChIKey is FXSBDRPEIZOPNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NS2/c1-7(9-6-10)5-8-3-2-4-11-8/h2-4,7H,5H2,1H3.
What are the key properties of 2-(2-isothiocyanatopropyl)thiophene?
2-(2-isothiocyanatopropyl)thiophene has a molecular weight of 183.30 g/mol, XLogP of 2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-isothiocyanatopropyl)thiophene is sourced from PubChem (CID 63292130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).