1-(thiolan-3-ylcarbamoyl)cyclopropane-1-carboxylic acid

C9H13NO3S — CID 103064370

IUPAC1-(thiolan-3-ylcarbamoyl)cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(C(=O)NC2CCSC2)CC1
InChIInChI=1S/C9H13NO3S/c11-7(9(2-3-9)8(12)13)10-6-1-4-14-5-6/h6H,1-5H2,(H,10,11)(H,12,13)
InChIKeySARXYJMMNKIKMH-UHFFFAOYSA-N
MW215.27 g/mol
LogP0.47
Rot. Bonds3

About 1-(thiolan-3-ylcarbamoyl)cyclopropane-1-carboxylic acid

1-(thiolan-3-ylcarbamoyl)cyclopropane-1-carboxylic acid (PubChem CID 103064370) has the molecular formula C9H13NO3S and a molecular weight of 215.27 g/mol. Its IUPAC name is 1-(thiolan-3-ylcarbamoyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-(thiolan-3-ylcarbamoyl)cyclopropane-1-carboxylic acid
PubChem CID103064370
Molecular FormulaC9H13NO3S
Molecular Weight215.27 g/mol
Exact Mass215.06
IUPAC Name1-(thiolan-3-ylcarbamoyl)cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(C(=O)NC2CCSC2)CC1
InChIInChI=1S/C9H13NO3S/c11-7(9(2-3-9)8(12)13)10-6-1-4-14-5-6/h6H,1-5H2,(H,10,11)(H,12,13)
InChIKeySARXYJMMNKIKMH-UHFFFAOYSA-N
XLogP0.47
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.27
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(aminomethyl)-N-(thiolan-3-yl)cyclopropane-1-carboxamide
CID 103063036
4-(thiolan-3-ylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 103064077
1-cyano-3-methyl-N-(thiolan-3-yl)cyclobutane-1-carboxamide
CID 103755604
bis(N-methylthiolan-3-amine);oxalic acid
CID 72716278
2-(thiolan-3-ylcarbamoyl)cyclopentane-1-carboxylic acid
CID 103062497
1-[(3,4-dimethylcyclohexyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 64742373
1-[(1,1-dioxothiolan-3-yl)carbamoyl]cyclopropane-1-carboxylic acid
CID 62095028
5-(thiolan-3-ylcarbamoyl)oxolane-2-carboxylic acid
CID 103062485
3-(thiolan-3-ylcarbamoylamino)cyclopentane-1-carboxylic acid
CID 103064106
2-cyclopropyl-N-(thiolan-3-yl)propanamide
CID 127000268
1-[(4-propylcyclohexyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 55035364
3-amino-4-oxo-4-(thiolan-3-ylamino)butanoic acid
CID 103063031

Frequently Asked Questions

What is the IUPAC name of 1-(thiolan-3-ylcarbamoyl)cyclopropane-1-carboxylic acid?
The IUPAC name of 1-(thiolan-3-ylcarbamoyl)cyclopropane-1-carboxylic acid (CID 103064370) is 1-(thiolan-3-ylcarbamoyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-(thiolan-3-ylcarbamoyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-(thiolan-3-ylcarbamoyl)cyclopropane-1-carboxylic acid is O=C(O)C1(C(=O)NC2CCSC2)CC1.
What is the InChIKey of 1-(thiolan-3-ylcarbamoyl)cyclopropane-1-carboxylic acid?
The InChIKey is SARXYJMMNKIKMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3S/c11-7(9(2-3-9)8(12)13)10-6-1-4-14-5-6/h6H,1-5H2,(H,10,11)(H,12,13).
What are the key properties of 1-(thiolan-3-ylcarbamoyl)cyclopropane-1-carboxylic acid?
1-(thiolan-3-ylcarbamoyl)cyclopropane-1-carboxylic acid has a molecular weight of 215.27 g/mol, XLogP of 0.47, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(thiolan-3-ylcarbamoyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 103064370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).