2-fluoro-4-isothiocyanato-1-(methoxymethyl)benzene

C9H8FNOS — CID 170171075

IUPAC2-fluoro-4-isothiocyanato-1-(methoxymethyl)benzene
SMILESCOCc1ccc(N=C=S)cc1F
InChIInChI=1S/C9H8FNOS/c1-12-5-7-2-3-8(11-6-13)4-9(7)10/h2-4H,5H2,1H3
InChIKeyRWKBVRIUPUACMK-UHFFFAOYSA-N
MW197.23 g/mol
LogP2.71
Rot. Bonds3

About 2-fluoro-4-isothiocyanato-1-(methoxymethyl)benzene

2-fluoro-4-isothiocyanato-1-(methoxymethyl)benzene (PubChem CID 170171075) has the molecular formula C9H8FNOS and a molecular weight of 197.23 g/mol. Its IUPAC name is 2-fluoro-4-isothiocyanato-1-(methoxymethyl)benzene.

Molecular Properties

Compound Name2-fluoro-4-isothiocyanato-1-(methoxymethyl)benzene
PubChem CID170171075
Molecular FormulaC9H8FNOS
Molecular Weight197.23 g/mol
Exact Mass197.03
IUPAC Name2-fluoro-4-isothiocyanato-1-(methoxymethyl)benzene
SMILESCOCc1ccc(N=C=S)cc1F
InChIInChI=1S/C9H8FNOS/c1-12-5-7-2-3-8(11-6-13)4-9(7)10/h2-4H,5H2,1H3
InChIKeyRWKBVRIUPUACMK-UHFFFAOYSA-N
XLogP2.71
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.23
LogP ≤ 52.71
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 2-fluoro-4-isothiocyanato-1-(methoxymethyl)benzene?
The IUPAC name of 2-fluoro-4-isothiocyanato-1-(methoxymethyl)benzene (CID 170171075) is 2-fluoro-4-isothiocyanato-1-(methoxymethyl)benzene.
What is the SMILES notation for 2-fluoro-4-isothiocyanato-1-(methoxymethyl)benzene?
The canonical SMILES for 2-fluoro-4-isothiocyanato-1-(methoxymethyl)benzene is COCc1ccc(N=C=S)cc1F.
What is the InChIKey of 2-fluoro-4-isothiocyanato-1-(methoxymethyl)benzene?
The InChIKey is RWKBVRIUPUACMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8FNOS/c1-12-5-7-2-3-8(11-6-13)4-9(7)10/h2-4H,5H2,1H3.
What are the key properties of 2-fluoro-4-isothiocyanato-1-(methoxymethyl)benzene?
2-fluoro-4-isothiocyanato-1-(methoxymethyl)benzene has a molecular weight of 197.23 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-isothiocyanato-1-(methoxymethyl)benzene is sourced from PubChem (CID 170171075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).