3-(3-isocyanatophenyl)thietane

C10H9NOS — CID 83915515

IUPAC3-(3-isocyanatophenyl)thietane
SMILESO=C=Nc1cccc(C2CSC2)c1
InChIInChI=1S/C10H9NOS/c12-7-11-10-3-1-2-8(4-10)9-5-13-6-9/h1-4,9H,5-6H2
InChIKeyKYOSVVXSJJYWPU-UHFFFAOYSA-N
MW191.25 g/mol
LogP2.48
Rot. Bonds2

About 3-(3-isocyanatophenyl)thietane

3-(3-isocyanatophenyl)thietane (PubChem CID 83915515) has the molecular formula C10H9NOS and a molecular weight of 191.25 g/mol. Its IUPAC name is 3-(3-isocyanatophenyl)thietane.

Molecular Properties

Compound Name3-(3-isocyanatophenyl)thietane
PubChem CID83915515
Molecular FormulaC10H9NOS
Molecular Weight191.25 g/mol
Exact Mass191.04
IUPAC Name3-(3-isocyanatophenyl)thietane
SMILESO=C=Nc1cccc(C2CSC2)c1
InChIInChI=1S/C10H9NOS/c12-7-11-10-3-1-2-8(4-10)9-5-13-6-9/h1-4,9H,5-6H2
InChIKeyKYOSVVXSJJYWPU-UHFFFAOYSA-N
XLogP2.48
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.25
LogP ≤ 52.48
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-isocyanatophenyl)thietane?
The IUPAC name of 3-(3-isocyanatophenyl)thietane (CID 83915515) is 3-(3-isocyanatophenyl)thietane.
What is the SMILES notation for 3-(3-isocyanatophenyl)thietane?
The canonical SMILES for 3-(3-isocyanatophenyl)thietane is O=C=Nc1cccc(C2CSC2)c1.
What is the InChIKey of 3-(3-isocyanatophenyl)thietane?
The InChIKey is KYOSVVXSJJYWPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NOS/c12-7-11-10-3-1-2-8(4-10)9-5-13-6-9/h1-4,9H,5-6H2.
What are the key properties of 3-(3-isocyanatophenyl)thietane?
3-(3-isocyanatophenyl)thietane has a molecular weight of 191.25 g/mol, XLogP of 2.48, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-isocyanatophenyl)thietane is sourced from PubChem (CID 83915515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).