3-[3-(isocyanatomethyl)phenyl]thietane

C11H11NOS — CID 117293755

IUPAC3-[3-(isocyanatomethyl)phenyl]thietane
SMILESO=C=NCc1cccc(C2CSC2)c1
InChIInChI=1S/C11H11NOS/c13-8-12-5-9-2-1-3-10(4-9)11-6-14-7-11/h1-4,11H,5-7H2
InChIKeyMTWFKKLAOOJGBP-UHFFFAOYSA-N
MW205.28 g/mol
LogP2.35
Rot. Bonds3

About 3-[3-(isocyanatomethyl)phenyl]thietane

3-[3-(isocyanatomethyl)phenyl]thietane (PubChem CID 117293755) has the molecular formula C11H11NOS and a molecular weight of 205.28 g/mol. Its IUPAC name is 3-[3-(isocyanatomethyl)phenyl]thietane.

Molecular Properties

Compound Name3-[3-(isocyanatomethyl)phenyl]thietane
PubChem CID117293755
Molecular FormulaC11H11NOS
Molecular Weight205.28 g/mol
Exact Mass205.06
IUPAC Name3-[3-(isocyanatomethyl)phenyl]thietane
SMILESO=C=NCc1cccc(C2CSC2)c1
InChIInChI=1S/C11H11NOS/c13-8-12-5-9-2-1-3-10(4-9)11-6-14-7-11/h1-4,11H,5-7H2
InChIKeyMTWFKKLAOOJGBP-UHFFFAOYSA-N
XLogP2.35
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.28
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(isocyanatomethyl)phenyl]thietane?
The IUPAC name of 3-[3-(isocyanatomethyl)phenyl]thietane (CID 117293755) is 3-[3-(isocyanatomethyl)phenyl]thietane.
What is the SMILES notation for 3-[3-(isocyanatomethyl)phenyl]thietane?
The canonical SMILES for 3-[3-(isocyanatomethyl)phenyl]thietane is O=C=NCc1cccc(C2CSC2)c1.
What is the InChIKey of 3-[3-(isocyanatomethyl)phenyl]thietane?
The InChIKey is MTWFKKLAOOJGBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NOS/c13-8-12-5-9-2-1-3-10(4-9)11-6-14-7-11/h1-4,11H,5-7H2.
What are the key properties of 3-[3-(isocyanatomethyl)phenyl]thietane?
3-[3-(isocyanatomethyl)phenyl]thietane has a molecular weight of 205.28 g/mol, XLogP of 2.35, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(isocyanatomethyl)phenyl]thietane is sourced from PubChem (CID 117293755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).