1-(thiophene-2-carbonyl)cyclopropane-1-carboxylic acid

C9H8O3S — CID 116920934

IUPAC1-(thiophene-2-carbonyl)cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(C(=O)c2cccs2)CC1
InChIInChI=1S/C9H8O3S/c10-7(6-2-1-5-13-6)9(3-4-9)8(11)12/h1-2,5H,3-4H2,(H,11,12)
InChIKeyMAJJIAUMQOCMQW-UHFFFAOYSA-N
MW196.23 g/mol
LogP1.80
Rot. Bonds3

About 1-(thiophene-2-carbonyl)cyclopropane-1-carboxylic acid

1-(thiophene-2-carbonyl)cyclopropane-1-carboxylic acid (PubChem CID 116920934) has the molecular formula C9H8O3S and a molecular weight of 196.23 g/mol. Its IUPAC name is 1-(thiophene-2-carbonyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-(thiophene-2-carbonyl)cyclopropane-1-carboxylic acid
PubChem CID116920934
Molecular FormulaC9H8O3S
Molecular Weight196.23 g/mol
Exact Mass196.02
IUPAC Name1-(thiophene-2-carbonyl)cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(C(=O)c2cccs2)CC1
InChIInChI=1S/C9H8O3S/c10-7(6-2-1-5-13-6)9(3-4-9)8(11)12/h1-2,5H,3-4H2,(H,11,12)
InChIKeyMAJJIAUMQOCMQW-UHFFFAOYSA-N
XLogP1.80
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.23
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(1-methoxycyclobutyl)-thiophen-2-ylmethanone
CID 116707010
(1-methoxycycloheptyl)-thiophen-2-ylmethanone
CID 116750550
[1-(dimethylamino)cyclopentyl]-thiophen-2-ylmethanone
CID 79067610
CID 11204853
CID 11204853
thiophene-2-carboxylic acid;dihydrochloride
CID 142681507
formaldehyde;thiophene-2-carboxylic acid
CID 158716916
(E)-but-2-enedioic acid;thiophene-2-carboxylic acid
CID 172841521
(3-propylpyrrolidin-3-yl)-thiophen-2-ylmethanone
CID 67327801
(2-methylpiperidin-2-yl)-thiophen-2-ylmethanone
CID 116614225
2-oxo-2-thiophen-2-ylacetaldehyde
CID 5272214
(1,2,3,4,5-pentamethylcyclopenta-2,4-dien-1-yl)-thiophen-2-ylmethanone
CID 134978135
2-(thiophene-2-carbonyl)cyclohexene-1-carboxylic acid
CID 130055994

Frequently Asked Questions

What is the IUPAC name of 1-(thiophene-2-carbonyl)cyclopropane-1-carboxylic acid?
The IUPAC name of 1-(thiophene-2-carbonyl)cyclopropane-1-carboxylic acid (CID 116920934) is 1-(thiophene-2-carbonyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-(thiophene-2-carbonyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-(thiophene-2-carbonyl)cyclopropane-1-carboxylic acid is O=C(O)C1(C(=O)c2cccs2)CC1.
What is the InChIKey of 1-(thiophene-2-carbonyl)cyclopropane-1-carboxylic acid?
The InChIKey is MAJJIAUMQOCMQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O3S/c10-7(6-2-1-5-13-6)9(3-4-9)8(11)12/h1-2,5H,3-4H2,(H,11,12).
What are the key properties of 1-(thiophene-2-carbonyl)cyclopropane-1-carboxylic acid?
1-(thiophene-2-carbonyl)cyclopropane-1-carboxylic acid has a molecular weight of 196.23 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(thiophene-2-carbonyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 116920934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).