2-cyclohexylidene-2-thiophen-2-ylacetic acid

C12H14O2S — CID 21482219

IUPAC2-cyclohexylidene-2-thiophen-2-ylacetic acid
SMILESO=C(O)C(=C1CCCCC1)c1cccs1
InChIInChI=1S/C12H14O2S/c13-12(14)11(10-7-4-8-15-10)9-5-2-1-3-6-9/h4,7-8H,1-3,5-6H2,(H,13,14)
InChIKeyPVKOJWOHUMYBIA-UHFFFAOYSA-N
MW222.31 g/mol
LogP3.55
Rot. Bonds2

About 2-cyclohexylidene-2-thiophen-2-ylacetic acid

2-cyclohexylidene-2-thiophen-2-ylacetic acid (PubChem CID 21482219) has the molecular formula C12H14O2S and a molecular weight of 222.31 g/mol. Its IUPAC name is 2-cyclohexylidene-2-thiophen-2-ylacetic acid.

Molecular Properties

Compound Name2-cyclohexylidene-2-thiophen-2-ylacetic acid
PubChem CID21482219
Molecular FormulaC12H14O2S
Molecular Weight222.31 g/mol
Exact Mass222.07
IUPAC Name2-cyclohexylidene-2-thiophen-2-ylacetic acid
SMILESO=C(O)C(=C1CCCCC1)c1cccs1
InChIInChI=1S/C12H14O2S/c13-12(14)11(10-7-4-8-15-10)9-5-2-1-3-6-9/h4,7-8H,1-3,5-6H2,(H,13,14)
InChIKeyPVKOJWOHUMYBIA-UHFFFAOYSA-N
XLogP3.55
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(thiophene-2-carbonyl)cyclohexene-1-carboxylic acid
CID 130055994
2-cyclopentylidene-2-thiophen-3-ylacetic acid
CID 122373959
thiophene-2-carboxylic acid;dihydrochloride
CID 142681507
CID 11204853
CID 11204853
N-(cyclohexylideneamino)thiophene-2-carboxamide
CID 969438
2-cyclohexylidene-2-(4-methylphenyl)acetic acid
CID 122373960
formaldehyde;thiophene-2-carboxylic acid
CID 158716916
2-oxo-2-thiophen-2-ylacetaldehyde
CID 5272214
1-(azepan-1-yl)-2-thiophen-2-ylethane-1,2-dione
CID 82116951
1-phenyl-2-thiophen-2-ylethane-1,2-dione
CID 2175267
2,4-dioxo-4-thiophen-2-ylbutanoic acid
CID 2771674
(3R)-1-(thiophene-2-carbonyl)piperidine-3-carboxylic acid
CID 858666

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexylidene-2-thiophen-2-ylacetic acid?
The IUPAC name of 2-cyclohexylidene-2-thiophen-2-ylacetic acid (CID 21482219) is 2-cyclohexylidene-2-thiophen-2-ylacetic acid.
What is the SMILES notation for 2-cyclohexylidene-2-thiophen-2-ylacetic acid?
The canonical SMILES for 2-cyclohexylidene-2-thiophen-2-ylacetic acid is O=C(O)C(=C1CCCCC1)c1cccs1.
What is the InChIKey of 2-cyclohexylidene-2-thiophen-2-ylacetic acid?
The InChIKey is PVKOJWOHUMYBIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O2S/c13-12(14)11(10-7-4-8-15-10)9-5-2-1-3-6-9/h4,7-8H,1-3,5-6H2,(H,13,14).
What are the key properties of 2-cyclohexylidene-2-thiophen-2-ylacetic acid?
2-cyclohexylidene-2-thiophen-2-ylacetic acid has a molecular weight of 222.31 g/mol, XLogP of 3.55, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexylidene-2-thiophen-2-ylacetic acid is sourced from PubChem (CID 21482219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).