1-fluoro-4-[1-(isothiocyanatomethyl)cyclopentyl]benzene

C13H14FNS — CID 23348558

IUPAC1-fluoro-4-[1-(isothiocyanatomethyl)cyclopentyl]benzene
SMILESFc1ccc(C2(CN=C=S)CCCC2)cc1
InChIInChI=1S/C13H14FNS/c14-12-5-3-11(4-6-12)13(9-15-10-16)7-1-2-8-13/h3-6H,1-2,7-9H2
InChIKeyOMHZWESFHCXUQK-UHFFFAOYSA-N
MW235.33 g/mol
LogP3.74
Rot. Bonds3

About 1-fluoro-4-[1-(isothiocyanatomethyl)cyclopentyl]benzene

1-fluoro-4-[1-(isothiocyanatomethyl)cyclopentyl]benzene (PubChem CID 23348558) has the molecular formula C13H14FNS and a molecular weight of 235.33 g/mol. Its IUPAC name is 1-fluoro-4-[1-(isothiocyanatomethyl)cyclopentyl]benzene.

Molecular Properties

Compound Name1-fluoro-4-[1-(isothiocyanatomethyl)cyclopentyl]benzene
PubChem CID23348558
Molecular FormulaC13H14FNS
Molecular Weight235.33 g/mol
Exact Mass235.08
IUPAC Name1-fluoro-4-[1-(isothiocyanatomethyl)cyclopentyl]benzene
SMILESFc1ccc(C2(CN=C=S)CCCC2)cc1
InChIInChI=1S/C13H14FNS/c14-12-5-3-11(4-6-12)13(9-15-10-16)7-1-2-8-13/h3-6H,1-2,7-9H2
InChIKeyOMHZWESFHCXUQK-UHFFFAOYSA-N
XLogP3.74
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-fluoro-4-[1-(isothiocyanatomethyl)cyclopentyl]benzene?
The IUPAC name of 1-fluoro-4-[1-(isothiocyanatomethyl)cyclopentyl]benzene (CID 23348558) is 1-fluoro-4-[1-(isothiocyanatomethyl)cyclopentyl]benzene.
What is the SMILES notation for 1-fluoro-4-[1-(isothiocyanatomethyl)cyclopentyl]benzene?
The canonical SMILES for 1-fluoro-4-[1-(isothiocyanatomethyl)cyclopentyl]benzene is Fc1ccc(C2(CN=C=S)CCCC2)cc1.
What is the InChIKey of 1-fluoro-4-[1-(isothiocyanatomethyl)cyclopentyl]benzene?
The InChIKey is OMHZWESFHCXUQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNS/c14-12-5-3-11(4-6-12)13(9-15-10-16)7-1-2-8-13/h3-6H,1-2,7-9H2.
What are the key properties of 1-fluoro-4-[1-(isothiocyanatomethyl)cyclopentyl]benzene?
1-fluoro-4-[1-(isothiocyanatomethyl)cyclopentyl]benzene has a molecular weight of 235.33 g/mol, XLogP of 3.74, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-4-[1-(isothiocyanatomethyl)cyclopentyl]benzene is sourced from PubChem (CID 23348558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).