2-[(2-oxothiolan-3-yl)carbamoyl]cyclohexane-1-carboxylic acid

C12H17NO4S — CID 70381977

IUPAC2-[(2-oxothiolan-3-yl)carbamoyl]cyclohexane-1-carboxylic acid
SMILESO=C1SCCC1NC(=O)C1CCCCC1C(=O)O
InChIInChI=1S/C12H17NO4S/c14-10(13-9-5-6-18-12(9)17)7-3-1-2-4-8(7)11(15)16/h7-9H,1-6H2,(H,13,14)(H,15,16)
InChIKeyAUXYFNMTNWASTM-UHFFFAOYSA-N
MW271.34 g/mol
LogP1.03
Rot. Bonds3

About 2-[(2-oxothiolan-3-yl)carbamoyl]cyclohexane-1-carboxylic acid

2-[(2-oxothiolan-3-yl)carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 70381977) has the molecular formula C12H17NO4S and a molecular weight of 271.34 g/mol. Its IUPAC name is 2-[(2-oxothiolan-3-yl)carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[(2-oxothiolan-3-yl)carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID70381977
Molecular FormulaC12H17NO4S
Molecular Weight271.34 g/mol
Exact Mass271.09
IUPAC Name2-[(2-oxothiolan-3-yl)carbamoyl]cyclohexane-1-carboxylic acid
SMILESO=C1SCCC1NC(=O)C1CCCCC1C(=O)O
InChIInChI=1S/C12H17NO4S/c14-10(13-9-5-6-18-12(9)17)7-3-1-2-4-8(7)11(15)16/h7-9H,1-6H2,(H,13,14)(H,15,16)
InChIKeyAUXYFNMTNWASTM-UHFFFAOYSA-N
XLogP1.03
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-oxothiolan-3-yl)carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 2-[(2-oxothiolan-3-yl)carbamoyl]cyclohexane-1-carboxylic acid (CID 70381977) is 2-[(2-oxothiolan-3-yl)carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[(2-oxothiolan-3-yl)carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[(2-oxothiolan-3-yl)carbamoyl]cyclohexane-1-carboxylic acid is O=C1SCCC1NC(=O)C1CCCCC1C(=O)O.
What is the InChIKey of 2-[(2-oxothiolan-3-yl)carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is AUXYFNMTNWASTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4S/c14-10(13-9-5-6-18-12(9)17)7-3-1-2-4-8(7)11(15)16/h7-9H,1-6H2,(H,13,14)(H,15,16).
What are the key properties of 2-[(2-oxothiolan-3-yl)carbamoyl]cyclohexane-1-carboxylic acid?
2-[(2-oxothiolan-3-yl)carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 271.34 g/mol, XLogP of 1.03, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-oxothiolan-3-yl)carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 70381977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).