1-fluoro-2-(isocyanatomethyl)-3-methylsulfanylbenzene

C9H8FNOS — CID 117286923

IUPAC1-fluoro-2-(isocyanatomethyl)-3-methylsulfanylbenzene
SMILESCSc1cccc(F)c1CN=C=O
InChIInChI=1S/C9H8FNOS/c1-13-9-4-2-3-8(10)7(9)5-11-6-12/h2-4H,5H2,1H3
InChIKeySSVRFQWHRBIYGN-UHFFFAOYSA-N
MW197.23 g/mol
LogP2.38
Rot. Bonds3

About 1-fluoro-2-(isocyanatomethyl)-3-methylsulfanylbenzene

1-fluoro-2-(isocyanatomethyl)-3-methylsulfanylbenzene (PubChem CID 117286923) has the molecular formula C9H8FNOS and a molecular weight of 197.23 g/mol. Its IUPAC name is 1-fluoro-2-(isocyanatomethyl)-3-methylsulfanylbenzene.

Molecular Properties

Compound Name1-fluoro-2-(isocyanatomethyl)-3-methylsulfanylbenzene
PubChem CID117286923
Molecular FormulaC9H8FNOS
Molecular Weight197.23 g/mol
Exact Mass197.03
IUPAC Name1-fluoro-2-(isocyanatomethyl)-3-methylsulfanylbenzene
SMILESCSc1cccc(F)c1CN=C=O
InChIInChI=1S/C9H8FNOS/c1-13-9-4-2-3-8(10)7(9)5-11-6-12/h2-4H,5H2,1H3
InChIKeySSVRFQWHRBIYGN-UHFFFAOYSA-N
XLogP2.38
TPSA29.43 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 ≤ 52.38
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 1-fluoro-2-(isocyanatomethyl)-3-methylsulfanylbenzene?
The IUPAC name of 1-fluoro-2-(isocyanatomethyl)-3-methylsulfanylbenzene (CID 117286923) is 1-fluoro-2-(isocyanatomethyl)-3-methylsulfanylbenzene.
What is the SMILES notation for 1-fluoro-2-(isocyanatomethyl)-3-methylsulfanylbenzene?
The canonical SMILES for 1-fluoro-2-(isocyanatomethyl)-3-methylsulfanylbenzene is CSc1cccc(F)c1CN=C=O.
What is the InChIKey of 1-fluoro-2-(isocyanatomethyl)-3-methylsulfanylbenzene?
The InChIKey is SSVRFQWHRBIYGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8FNOS/c1-13-9-4-2-3-8(10)7(9)5-11-6-12/h2-4H,5H2,1H3.
What are the key properties of 1-fluoro-2-(isocyanatomethyl)-3-methylsulfanylbenzene?
1-fluoro-2-(isocyanatomethyl)-3-methylsulfanylbenzene has a molecular weight of 197.23 g/mol, XLogP of 2.38, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-2-(isocyanatomethyl)-3-methylsulfanylbenzene is sourced from PubChem (CID 117286923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).