1-(thian-2-ylmethylcarbamoyl)cyclobutane-1-carboxylic acid

C12H19NO3S — CID 80613090

IUPAC1-(thian-2-ylmethylcarbamoyl)cyclobutane-1-carboxylic acid
SMILESO=C(O)C1(C(=O)NCC2CCCCS2)CCC1
InChIInChI=1S/C12H19NO3S/c14-10(12(11(15)16)5-3-6-12)13-8-9-4-1-2-7-17-9/h9H,1-8H2,(H,13,14)(H,15,16)
InChIKeyQQLZRQWTYNPREQ-UHFFFAOYSA-N
MW257.35 g/mol
LogP1.64
Rot. Bonds4

About 1-(thian-2-ylmethylcarbamoyl)cyclobutane-1-carboxylic acid

1-(thian-2-ylmethylcarbamoyl)cyclobutane-1-carboxylic acid (PubChem CID 80613090) has the molecular formula C12H19NO3S and a molecular weight of 257.35 g/mol. Its IUPAC name is 1-(thian-2-ylmethylcarbamoyl)cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-(thian-2-ylmethylcarbamoyl)cyclobutane-1-carboxylic acid
PubChem CID80613090
Molecular FormulaC12H19NO3S
Molecular Weight257.35 g/mol
Exact Mass257.11
IUPAC Name1-(thian-2-ylmethylcarbamoyl)cyclobutane-1-carboxylic acid
SMILESO=C(O)C1(C(=O)NCC2CCCCS2)CCC1
InChIInChI=1S/C12H19NO3S/c14-10(12(11(15)16)5-3-6-12)13-8-9-4-1-2-7-17-9/h9H,1-8H2,(H,13,14)(H,15,16)
InChIKeyQQLZRQWTYNPREQ-UHFFFAOYSA-N
XLogP1.64
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.35
LogP ≤ 51.64
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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Frequently Asked Questions

What is the IUPAC name of 1-(thian-2-ylmethylcarbamoyl)cyclobutane-1-carboxylic acid?
The IUPAC name of 1-(thian-2-ylmethylcarbamoyl)cyclobutane-1-carboxylic acid (CID 80613090) is 1-(thian-2-ylmethylcarbamoyl)cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-(thian-2-ylmethylcarbamoyl)cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-(thian-2-ylmethylcarbamoyl)cyclobutane-1-carboxylic acid is O=C(O)C1(C(=O)NCC2CCCCS2)CCC1.
What is the InChIKey of 1-(thian-2-ylmethylcarbamoyl)cyclobutane-1-carboxylic acid?
The InChIKey is QQLZRQWTYNPREQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3S/c14-10(12(11(15)16)5-3-6-12)13-8-9-4-1-2-7-17-9/h9H,1-8H2,(H,13,14)(H,15,16).
What are the key properties of 1-(thian-2-ylmethylcarbamoyl)cyclobutane-1-carboxylic acid?
1-(thian-2-ylmethylcarbamoyl)cyclobutane-1-carboxylic acid has a molecular weight of 257.35 g/mol, XLogP of 1.64, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(thian-2-ylmethylcarbamoyl)cyclobutane-1-carboxylic acid is sourced from PubChem (CID 80613090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).