2-(2-chloro-4-fluoro-5-isothiocyanatophenyl)sulfanyloxane

C12H11ClFNOS2 — CID 14624887

IUPAC2-(2-chloro-4-fluoro-5-isothiocyanatophenyl)sulfanyloxane
SMILESFc1cc(Cl)c(SC2CCCCO2)cc1N=C=S
InChIInChI=1S/C12H11ClFNOS2/c13-8-5-9(14)10(15-7-17)6-11(8)18-12-3-1-2-4-16-12/h5-6,12H,1-4H2
InChIKeyQNQSZDHEBKGQMB-UHFFFAOYSA-N
MW303.81 g/mol
LogP4.83
Rot. Bonds3

About 2-(2-chloro-4-fluoro-5-isothiocyanatophenyl)sulfanyloxane

2-(2-chloro-4-fluoro-5-isothiocyanatophenyl)sulfanyloxane (PubChem CID 14624887) has the molecular formula C12H11ClFNOS2 and a molecular weight of 303.81 g/mol. Its IUPAC name is 2-(2-chloro-4-fluoro-5-isothiocyanatophenyl)sulfanyloxane.

Molecular Properties

Compound Name2-(2-chloro-4-fluoro-5-isothiocyanatophenyl)sulfanyloxane
PubChem CID14624887
Molecular FormulaC12H11ClFNOS2
Molecular Weight303.81 g/mol
Exact Mass303.00
IUPAC Name2-(2-chloro-4-fluoro-5-isothiocyanatophenyl)sulfanyloxane
SMILESFc1cc(Cl)c(SC2CCCCO2)cc1N=C=S
InChIInChI=1S/C12H11ClFNOS2/c13-8-5-9(14)10(15-7-17)6-11(8)18-12-3-1-2-4-16-12/h5-6,12H,1-4H2
InChIKeyQNQSZDHEBKGQMB-UHFFFAOYSA-N
XLogP4.83
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.81
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(2-chloro-4-fluoro-5-isothiocyanatophenyl)sulfanyloxane?
The IUPAC name of 2-(2-chloro-4-fluoro-5-isothiocyanatophenyl)sulfanyloxane (CID 14624887) is 2-(2-chloro-4-fluoro-5-isothiocyanatophenyl)sulfanyloxane.
What is the SMILES notation for 2-(2-chloro-4-fluoro-5-isothiocyanatophenyl)sulfanyloxane?
The canonical SMILES for 2-(2-chloro-4-fluoro-5-isothiocyanatophenyl)sulfanyloxane is Fc1cc(Cl)c(SC2CCCCO2)cc1N=C=S.
What is the InChIKey of 2-(2-chloro-4-fluoro-5-isothiocyanatophenyl)sulfanyloxane?
The InChIKey is QNQSZDHEBKGQMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClFNOS2/c13-8-5-9(14)10(15-7-17)6-11(8)18-12-3-1-2-4-16-12/h5-6,12H,1-4H2.
What are the key properties of 2-(2-chloro-4-fluoro-5-isothiocyanatophenyl)sulfanyloxane?
2-(2-chloro-4-fluoro-5-isothiocyanatophenyl)sulfanyloxane has a molecular weight of 303.81 g/mol, XLogP of 4.83, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-fluoro-5-isothiocyanatophenyl)sulfanyloxane is sourced from PubChem (CID 14624887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).