2-chloro-1-(fluoromethylsulfanyl)-4-isocyanatobenzene

C8H5ClFNOS — CID 21332247

IUPAC2-chloro-1-(fluoromethylsulfanyl)-4-isocyanatobenzene
SMILESO=C=Nc1ccc(SCF)c(Cl)c1
InChIInChI=1S/C8H5ClFNOS/c9-7-3-6(11-5-12)1-2-8(7)13-4-10/h1-3H,4H2
InChIKeyTTWQUBPQJBYCDD-UHFFFAOYSA-N
MW217.65 g/mol
LogP3.33
Rot. Bonds3

About 2-chloro-1-(fluoromethylsulfanyl)-4-isocyanatobenzene

2-chloro-1-(fluoromethylsulfanyl)-4-isocyanatobenzene (PubChem CID 21332247) has the molecular formula C8H5ClFNOS and a molecular weight of 217.65 g/mol. Its IUPAC name is 2-chloro-1-(fluoromethylsulfanyl)-4-isocyanatobenzene.

Molecular Properties

Compound Name2-chloro-1-(fluoromethylsulfanyl)-4-isocyanatobenzene
PubChem CID21332247
Molecular FormulaC8H5ClFNOS
Molecular Weight217.65 g/mol
Exact Mass216.98
IUPAC Name2-chloro-1-(fluoromethylsulfanyl)-4-isocyanatobenzene
SMILESO=C=Nc1ccc(SCF)c(Cl)c1
InChIInChI=1S/C8H5ClFNOS/c9-7-3-6(11-5-12)1-2-8(7)13-4-10/h1-3H,4H2
InChIKeyTTWQUBPQJBYCDD-UHFFFAOYSA-N
XLogP3.33
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.65
LogP ≤ 53.33
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 2-chloro-1-(fluoromethylsulfanyl)-4-isocyanatobenzene?
The IUPAC name of 2-chloro-1-(fluoromethylsulfanyl)-4-isocyanatobenzene (CID 21332247) is 2-chloro-1-(fluoromethylsulfanyl)-4-isocyanatobenzene.
What is the SMILES notation for 2-chloro-1-(fluoromethylsulfanyl)-4-isocyanatobenzene?
The canonical SMILES for 2-chloro-1-(fluoromethylsulfanyl)-4-isocyanatobenzene is O=C=Nc1ccc(SCF)c(Cl)c1.
What is the InChIKey of 2-chloro-1-(fluoromethylsulfanyl)-4-isocyanatobenzene?
The InChIKey is TTWQUBPQJBYCDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClFNOS/c9-7-3-6(11-5-12)1-2-8(7)13-4-10/h1-3H,4H2.
What are the key properties of 2-chloro-1-(fluoromethylsulfanyl)-4-isocyanatobenzene?
2-chloro-1-(fluoromethylsulfanyl)-4-isocyanatobenzene has a molecular weight of 217.65 g/mol, XLogP of 3.33, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(fluoromethylsulfanyl)-4-isocyanatobenzene is sourced from PubChem (CID 21332247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).