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

C9H9NS — CID 58011204

IUPAC3-isocyano-2-methyl-5,6-dihydro-4H-cyclopenta[b]thiophene
SMILES[C-]#[N+]c1c(C)sc2c1CCC2
InChIInChI=1S/C9H9NS/c1-6-9(10-2)7-4-3-5-8(7)11-6/h3-5H2,1H3
InChIKeyACIZXKKLFUACRN-UHFFFAOYSA-N
MW163.24 g/mol
LogP3.10
Rot. Bonds

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

3-isocyano-2-methyl-5,6-dihydro-4H-cyclopenta[b]thiophene (PubChem CID 58011204) has the molecular formula C9H9NS and a molecular weight of 163.24 g/mol. Its IUPAC name is 3-isocyano-2-methyl-5,6-dihydro-4H-cyclopenta[b]thiophene.

Molecular Properties

Compound Name3-isocyano-2-methyl-5,6-dihydro-4H-cyclopenta[b]thiophene
PubChem CID58011204
Molecular FormulaC9H9NS
Molecular Weight163.24 g/mol
Exact Mass163.05
IUPAC Name3-isocyano-2-methyl-5,6-dihydro-4H-cyclopenta[b]thiophene
SMILES[C-]#[N+]c1c(C)sc2c1CCC2
InChIInChI=1S/C9H9NS/c1-6-9(10-2)7-4-3-5-8(7)11-6/h3-5H2,1H3
InChIKeyACIZXKKLFUACRN-UHFFFAOYSA-N
XLogP3.10
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.24
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

2-(Trifluoromethyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-3-amine hydrochloride
CID 155389387
2-(Trifluoromethyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-3-amine
CID 155389388
3-isocyanato-2-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[b]thiophene
CID 155389598
N'-[2-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-3-yl]methanediimine
CID 167407425
[2-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-3-yl]azanium
CID 167407489
2,4,5-Trimethylthiophen-3-amine
CID 23464358
4-Isocyano-2,3-dimethyl-5-(3-methylbut-1-enyl)thiophene
CID 54566958
3-Isocyano-2,4,5-trimethylthiophene
CID 57801911
3-Isocyano-2-methyl-4,5,6,7-tetrahydro-1-benzothiophene
CID 58011205
2-Ethyl-4,5-dimethylthiophen-3-amine
CID 71412408
4,6-diethyl-3H-thieno[3,4-c]pyrazole
CID 130318337
5-Ethyl-2,4-dimethylthiophen-3-amine
CID 153748704

Frequently Asked Questions

What is the IUPAC name of 3-isocyano-2-methyl-5,6-dihydro-4H-cyclopenta[b]thiophene?
The IUPAC name of 3-isocyano-2-methyl-5,6-dihydro-4H-cyclopenta[b]thiophene (CID 58011204) is 3-isocyano-2-methyl-5,6-dihydro-4H-cyclopenta[b]thiophene.
What is the SMILES notation for 3-isocyano-2-methyl-5,6-dihydro-4H-cyclopenta[b]thiophene?
The canonical SMILES for 3-isocyano-2-methyl-5,6-dihydro-4H-cyclopenta[b]thiophene is [C-]#[N+]c1c(C)sc2c1CCC2.
What is the InChIKey of 3-isocyano-2-methyl-5,6-dihydro-4H-cyclopenta[b]thiophene?
The InChIKey is ACIZXKKLFUACRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NS/c1-6-9(10-2)7-4-3-5-8(7)11-6/h3-5H2,1H3.
What are the key properties of 3-isocyano-2-methyl-5,6-dihydro-4H-cyclopenta[b]thiophene?
3-isocyano-2-methyl-5,6-dihydro-4H-cyclopenta[b]thiophene has a molecular weight of 163.24 g/mol, XLogP of 3.10, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isocyano-2-methyl-5,6-dihydro-4H-cyclopenta[b]thiophene is sourced from PubChem (CID 58011204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).