2-ethyl-3-isocyanato-5,6-dihydro-4H-cyclopenta[b]thiophene

C10H11NOS — CID 155389531

IUPAC2-ethyl-3-isocyanato-5,6-dihydro-4H-cyclopenta[b]thiophene
SMILESCCc1sc2c(c1N=C=O)CCC2
InChIInChI=1S/C10H11NOS/c1-2-8-10(11-6-12)7-4-3-5-9(7)13-8/h2-5H2,1H3
InChIKeyBYYQITKPHSPBRF-UHFFFAOYSA-N
MW193.27 g/mol
LogP2.77
Rot. Bonds2

About 2-ethyl-3-isocyanato-5,6-dihydro-4H-cyclopenta[b]thiophene

2-ethyl-3-isocyanato-5,6-dihydro-4H-cyclopenta[b]thiophene (PubChem CID 155389531) has the molecular formula C10H11NOS and a molecular weight of 193.27 g/mol. Its IUPAC name is 2-ethyl-3-isocyanato-5,6-dihydro-4H-cyclopenta[b]thiophene.

Molecular Properties

Compound Name2-ethyl-3-isocyanato-5,6-dihydro-4H-cyclopenta[b]thiophene
PubChem CID155389531
Molecular FormulaC10H11NOS
Molecular Weight193.27 g/mol
Exact Mass193.06
IUPAC Name2-ethyl-3-isocyanato-5,6-dihydro-4H-cyclopenta[b]thiophene
SMILESCCc1sc2c(c1N=C=O)CCC2
InChIInChI=1S/C10H11NOS/c1-2-8-10(11-6-12)7-4-3-5-9(7)13-8/h2-5H2,1H3
InChIKeyBYYQITKPHSPBRF-UHFFFAOYSA-N
XLogP2.77
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.27
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-isocyanato-5,6-dihydro-4H-cyclopenta[b]thiophene?
The IUPAC name of 2-ethyl-3-isocyanato-5,6-dihydro-4H-cyclopenta[b]thiophene (CID 155389531) is 2-ethyl-3-isocyanato-5,6-dihydro-4H-cyclopenta[b]thiophene.
What is the SMILES notation for 2-ethyl-3-isocyanato-5,6-dihydro-4H-cyclopenta[b]thiophene?
The canonical SMILES for 2-ethyl-3-isocyanato-5,6-dihydro-4H-cyclopenta[b]thiophene is CCc1sc2c(c1N=C=O)CCC2.
What is the InChIKey of 2-ethyl-3-isocyanato-5,6-dihydro-4H-cyclopenta[b]thiophene?
The InChIKey is BYYQITKPHSPBRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NOS/c1-2-8-10(11-6-12)7-4-3-5-9(7)13-8/h2-5H2,1H3.
What are the key properties of 2-ethyl-3-isocyanato-5,6-dihydro-4H-cyclopenta[b]thiophene?
2-ethyl-3-isocyanato-5,6-dihydro-4H-cyclopenta[b]thiophene has a molecular weight of 193.27 g/mol, XLogP of 2.77, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-isocyanato-5,6-dihydro-4H-cyclopenta[b]thiophene is sourced from PubChem (CID 155389531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).