[1-[3-fluoro-4-(2-methoxyethoxy)phenyl]-4,4-dimethyl-1-oxopentan-2-yl] thiocyanate

C17H22FNO3S — CID 167489198

IUPAC[1-[3-fluoro-4-(2-methoxyethoxy)phenyl]-4,4-dimethyl-1-oxopentan-2-yl] thiocyanate
SMILESCOCCOc1ccc(C(=O)C(CC(C)(C)C)SC#N)cc1F
InChIInChI=1S/C17H22FNO3S/c1-17(2,3)10-15(23-11-19)16(20)12-5-6-14(13(18)9-12)22-8-7-21-4/h5-6,9,15H,7-8,10H2,1-4H3
InChIKeyCVZFSGVJLQIXBR-UHFFFAOYSA-N
MW339.43 g/mol
LogP4.05
Rot. Bonds8

About [1-[3-fluoro-4-(2-methoxyethoxy)phenyl]-4,4-dimethyl-1-oxopentan-2-yl] thiocyanate

[1-[3-fluoro-4-(2-methoxyethoxy)phenyl]-4,4-dimethyl-1-oxopentan-2-yl] thiocyanate (PubChem CID 167489198) has the molecular formula C17H22FNO3S and a molecular weight of 339.43 g/mol. Its IUPAC name is [1-[3-fluoro-4-(2-methoxyethoxy)phenyl]-4,4-dimethyl-1-oxopentan-2-yl] thiocyanate.

Molecular Properties

Compound Name[1-[3-fluoro-4-(2-methoxyethoxy)phenyl]-4,4-dimethyl-1-oxopentan-2-yl] thiocyanate
PubChem CID167489198
Molecular FormulaC17H22FNO3S
Molecular Weight339.43 g/mol
Exact Mass339.13
IUPAC Name[1-[3-fluoro-4-(2-methoxyethoxy)phenyl]-4,4-dimethyl-1-oxopentan-2-yl] thiocyanate
SMILESCOCCOc1ccc(C(=O)C(CC(C)(C)C)SC#N)cc1F
InChIInChI=1S/C17H22FNO3S/c1-17(2,3)10-15(23-11-19)16(20)12-5-6-14(13(18)9-12)22-8-7-21-4/h5-6,9,15H,7-8,10H2,1-4H3
InChIKeyCVZFSGVJLQIXBR-UHFFFAOYSA-N
XLogP4.05
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.43
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[3-fluoro-4-(2-methoxyethoxy)phenyl]-4,4-dimethyl-1-oxopentan-2-yl] thiocyanate?
The IUPAC name of [1-[3-fluoro-4-(2-methoxyethoxy)phenyl]-4,4-dimethyl-1-oxopentan-2-yl] thiocyanate (CID 167489198) is [1-[3-fluoro-4-(2-methoxyethoxy)phenyl]-4,4-dimethyl-1-oxopentan-2-yl] thiocyanate.
What is the SMILES notation for [1-[3-fluoro-4-(2-methoxyethoxy)phenyl]-4,4-dimethyl-1-oxopentan-2-yl] thiocyanate?
The canonical SMILES for [1-[3-fluoro-4-(2-methoxyethoxy)phenyl]-4,4-dimethyl-1-oxopentan-2-yl] thiocyanate is COCCOc1ccc(C(=O)C(CC(C)(C)C)SC#N)cc1F.
What is the InChIKey of [1-[3-fluoro-4-(2-methoxyethoxy)phenyl]-4,4-dimethyl-1-oxopentan-2-yl] thiocyanate?
The InChIKey is CVZFSGVJLQIXBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FNO3S/c1-17(2,3)10-15(23-11-19)16(20)12-5-6-14(13(18)9-12)22-8-7-21-4/h5-6,9,15H,7-8,10H2,1-4H3.
What are the key properties of [1-[3-fluoro-4-(2-methoxyethoxy)phenyl]-4,4-dimethyl-1-oxopentan-2-yl] thiocyanate?
[1-[3-fluoro-4-(2-methoxyethoxy)phenyl]-4,4-dimethyl-1-oxopentan-2-yl] thiocyanate has a molecular weight of 339.43 g/mol, XLogP of 4.05, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-fluoro-4-(2-methoxyethoxy)phenyl]-4,4-dimethyl-1-oxopentan-2-yl] thiocyanate is sourced from PubChem (CID 167489198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).