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

C9H9NOS — CID 155388872

IUPAC3-isocyanato-2-methyl-5,6-dihydro-4H-cyclopenta[b]thiophene
SMILESCc1sc2c(c1N=C=O)CCC2
InChIInChI=1S/C9H9NOS/c1-6-9(10-5-11)7-3-2-4-8(7)12-6/h2-4H2,1H3
InChIKeyMDFADVLDJZNCHE-UHFFFAOYSA-N
MW179.24 g/mol
LogP2.51
Rot. Bonds1

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

3-isocyanato-2-methyl-5,6-dihydro-4H-cyclopenta[b]thiophene (PubChem CID 155388872) has the molecular formula C9H9NOS and a molecular weight of 179.24 g/mol. Its IUPAC name is 3-isocyanato-2-methyl-5,6-dihydro-4H-cyclopenta[b]thiophene.

Molecular Properties

Compound Name3-isocyanato-2-methyl-5,6-dihydro-4H-cyclopenta[b]thiophene
PubChem CID155388872
Molecular FormulaC9H9NOS
Molecular Weight179.24 g/mol
Exact Mass179.04
IUPAC Name3-isocyanato-2-methyl-5,6-dihydro-4H-cyclopenta[b]thiophene
SMILESCc1sc2c(c1N=C=O)CCC2
InChIInChI=1S/C9H9NOS/c1-6-9(10-5-11)7-3-2-4-8(7)12-6/h2-4H2,1H3
InChIKeyMDFADVLDJZNCHE-UHFFFAOYSA-N
XLogP2.51
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.24
LogP ≤ 52.51
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 3-isocyanato-2-methyl-5,6-dihydro-4H-cyclopenta[b]thiophene?
The IUPAC name of 3-isocyanato-2-methyl-5,6-dihydro-4H-cyclopenta[b]thiophene (CID 155388872) is 3-isocyanato-2-methyl-5,6-dihydro-4H-cyclopenta[b]thiophene.
What is the SMILES notation for 3-isocyanato-2-methyl-5,6-dihydro-4H-cyclopenta[b]thiophene?
The canonical SMILES for 3-isocyanato-2-methyl-5,6-dihydro-4H-cyclopenta[b]thiophene is Cc1sc2c(c1N=C=O)CCC2.
What is the InChIKey of 3-isocyanato-2-methyl-5,6-dihydro-4H-cyclopenta[b]thiophene?
The InChIKey is MDFADVLDJZNCHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NOS/c1-6-9(10-5-11)7-3-2-4-8(7)12-6/h2-4H2,1H3.
What are the key properties of 3-isocyanato-2-methyl-5,6-dihydro-4H-cyclopenta[b]thiophene?
3-isocyanato-2-methyl-5,6-dihydro-4H-cyclopenta[b]thiophene has a molecular weight of 179.24 g/mol, XLogP of 2.51, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isocyanato-2-methyl-5,6-dihydro-4H-cyclopenta[b]thiophene is sourced from PubChem (CID 155388872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).