1-chloro-5-fluoro-4-isothiocyanato-2-methoxybenzene

C8H5ClFNOS — CID 11031300

IUPAC1-chloro-5-fluoro-4-isothiocyanato-2-methoxybenzene
SMILESCOc1cc(N=C=S)c(F)cc1Cl
InChIInChI=1S/C8H5ClFNOS/c1-12-8-3-7(11-4-13)6(10)2-5(8)9/h2-3H,1H3
InChIKeyKCYTZKKYMDUZJU-UHFFFAOYSA-N
MW217.65 g/mol
LogP3.22
Rot. Bonds2

About 1-chloro-5-fluoro-4-isothiocyanato-2-methoxybenzene

1-chloro-5-fluoro-4-isothiocyanato-2-methoxybenzene (PubChem CID 11031300) has the molecular formula C8H5ClFNOS and a molecular weight of 217.65 g/mol. Its IUPAC name is 1-chloro-5-fluoro-4-isothiocyanato-2-methoxybenzene.

Molecular Properties

Compound Name1-chloro-5-fluoro-4-isothiocyanato-2-methoxybenzene
PubChem CID11031300
Molecular FormulaC8H5ClFNOS
Molecular Weight217.65 g/mol
Exact Mass216.98
IUPAC Name1-chloro-5-fluoro-4-isothiocyanato-2-methoxybenzene
SMILESCOc1cc(N=C=S)c(F)cc1Cl
InChIInChI=1S/C8H5ClFNOS/c1-12-8-3-7(11-4-13)6(10)2-5(8)9/h2-3H,1H3
InChIKeyKCYTZKKYMDUZJU-UHFFFAOYSA-N
XLogP3.22
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.65
LogP ≤ 53.22
H-Bond Donors ≤ 50
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 1-chloro-5-fluoro-4-isothiocyanato-2-methoxybenzene?
The IUPAC name of 1-chloro-5-fluoro-4-isothiocyanato-2-methoxybenzene (CID 11031300) is 1-chloro-5-fluoro-4-isothiocyanato-2-methoxybenzene.
What is the SMILES notation for 1-chloro-5-fluoro-4-isothiocyanato-2-methoxybenzene?
The canonical SMILES for 1-chloro-5-fluoro-4-isothiocyanato-2-methoxybenzene is COc1cc(N=C=S)c(F)cc1Cl.
What is the InChIKey of 1-chloro-5-fluoro-4-isothiocyanato-2-methoxybenzene?
The InChIKey is KCYTZKKYMDUZJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClFNOS/c1-12-8-3-7(11-4-13)6(10)2-5(8)9/h2-3H,1H3.
What are the key properties of 1-chloro-5-fluoro-4-isothiocyanato-2-methoxybenzene?
1-chloro-5-fluoro-4-isothiocyanato-2-methoxybenzene has a molecular weight of 217.65 g/mol, XLogP of 3.22, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-5-fluoro-4-isothiocyanato-2-methoxybenzene is sourced from PubChem (CID 11031300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).