6-[(2-oxothiolan-3-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

C12H15NO4S — CID 18877471

IUPAC6-[(2-oxothiolan-3-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESO=C1SCCC1NC(=O)C1CC=CCC1C(=O)O
InChIInChI=1S/C12H15NO4S/c14-10(13-9-5-6-18-12(9)17)7-3-1-2-4-8(7)11(15)16/h1-2,7-9H,3-6H2,(H,13,14)(H,15,16)
InChIKeyARHDPCDMLDNFOM-UHFFFAOYSA-N
MW269.32 g/mol
LogP0.80
Rot. Bonds3

About 6-[(2-oxothiolan-3-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

6-[(2-oxothiolan-3-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 18877471) has the molecular formula C12H15NO4S and a molecular weight of 269.32 g/mol. Its IUPAC name is 6-[(2-oxothiolan-3-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-[(2-oxothiolan-3-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID18877471
Molecular FormulaC12H15NO4S
Molecular Weight269.32 g/mol
Exact Mass269.07
IUPAC Name6-[(2-oxothiolan-3-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESO=C1SCCC1NC(=O)C1CC=CCC1C(=O)O
InChIInChI=1S/C12H15NO4S/c14-10(13-9-5-6-18-12(9)17)7-3-1-2-4-8(7)11(15)16/h1-2,7-9H,3-6H2,(H,13,14)(H,15,16)
InChIKeyARHDPCDMLDNFOM-UHFFFAOYSA-N
XLogP0.80
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(2-oxothiolan-3-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-[(2-oxothiolan-3-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 18877471) is 6-[(2-oxothiolan-3-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-[(2-oxothiolan-3-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-[(2-oxothiolan-3-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is O=C1SCCC1NC(=O)C1CC=CCC1C(=O)O.
What is the InChIKey of 6-[(2-oxothiolan-3-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is ARHDPCDMLDNFOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4S/c14-10(13-9-5-6-18-12(9)17)7-3-1-2-4-8(7)11(15)16/h1-2,7-9H,3-6H2,(H,13,14)(H,15,16).
What are the key properties of 6-[(2-oxothiolan-3-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
6-[(2-oxothiolan-3-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 269.32 g/mol, XLogP of 0.80, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-oxothiolan-3-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 18877471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).