2-(3-isothiocyanatocyclobutyl)benzoic acid

C12H11NO2S — CID 175796101

IUPAC2-(3-isothiocyanatocyclobutyl)benzoic acid
SMILESO=C(O)c1ccccc1C1CC(N=C=S)C1
InChIInChI=1S/C12H11NO2S/c14-12(15)11-4-2-1-3-10(11)8-5-9(6-8)13-7-16/h1-4,8-9H,5-6H2,(H,14,15)
InChIKeyZJRJFWMTWYJNIA-UHFFFAOYSA-N
MW233.29 g/mol
LogP2.73
Rot. Bonds3

About 2-(3-isothiocyanatocyclobutyl)benzoic acid

2-(3-isothiocyanatocyclobutyl)benzoic acid (PubChem CID 175796101) has the molecular formula C12H11NO2S and a molecular weight of 233.29 g/mol. Its IUPAC name is 2-(3-isothiocyanatocyclobutyl)benzoic acid.

Molecular Properties

Compound Name2-(3-isothiocyanatocyclobutyl)benzoic acid
PubChem CID175796101
Molecular FormulaC12H11NO2S
Molecular Weight233.29 g/mol
Exact Mass233.05
IUPAC Name2-(3-isothiocyanatocyclobutyl)benzoic acid
SMILESO=C(O)c1ccccc1C1CC(N=C=S)C1
InChIInChI=1S/C12H11NO2S/c14-12(15)11-4-2-1-3-10(11)8-5-9(6-8)13-7-16/h1-4,8-9H,5-6H2,(H,14,15)
InChIKeyZJRJFWMTWYJNIA-UHFFFAOYSA-N
XLogP2.73
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.29
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-isothiocyanatocyclobutyl)benzoic acid?
The IUPAC name of 2-(3-isothiocyanatocyclobutyl)benzoic acid (CID 175796101) is 2-(3-isothiocyanatocyclobutyl)benzoic acid.
What is the SMILES notation for 2-(3-isothiocyanatocyclobutyl)benzoic acid?
The canonical SMILES for 2-(3-isothiocyanatocyclobutyl)benzoic acid is O=C(O)c1ccccc1C1CC(N=C=S)C1.
What is the InChIKey of 2-(3-isothiocyanatocyclobutyl)benzoic acid?
The InChIKey is ZJRJFWMTWYJNIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO2S/c14-12(15)11-4-2-1-3-10(11)8-5-9(6-8)13-7-16/h1-4,8-9H,5-6H2,(H,14,15).
What are the key properties of 2-(3-isothiocyanatocyclobutyl)benzoic acid?
2-(3-isothiocyanatocyclobutyl)benzoic acid has a molecular weight of 233.29 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-isothiocyanatocyclobutyl)benzoic acid is sourced from PubChem (CID 175796101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).