methyl (1S)-1-(3-fluoro-2-methylphenyl)-3-oxo-4-thiocyanatocyclopentane-1-carboxylate

C15H14FNO3S — CID 118559993

IUPACmethyl (1S)-1-(3-fluoro-2-methylphenyl)-3-oxo-4-thiocyanatocyclopentane-1-carboxylate
SMILESCOC(=O)[C@@]1(c2cccc(F)c2C)CC(=O)C(SC#N)C1
InChIInChI=1S/C15H14FNO3S/c1-9-10(4-3-5-11(9)16)15(14(19)20-2)6-12(18)13(7-15)21-8-17/h3-5,13H,6-7H2,1-2H3/t13?,15-/m0/s1
InChIKeyCNMBHSMNFOWHES-WUJWULDRSA-N
MW307.35 g/mol
LogP2.49
Rot. Bonds3

About methyl (1S)-1-(3-fluoro-2-methylphenyl)-3-oxo-4-thiocyanatocyclopentane-1-carboxylate

methyl (1S)-1-(3-fluoro-2-methylphenyl)-3-oxo-4-thiocyanatocyclopentane-1-carboxylate (PubChem CID 118559993) has the molecular formula C15H14FNO3S and a molecular weight of 307.35 g/mol. Its IUPAC name is methyl (1S)-1-(3-fluoro-2-methylphenyl)-3-oxo-4-thiocyanatocyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S)-1-(3-fluoro-2-methylphenyl)-3-oxo-4-thiocyanatocyclopentane-1-carboxylate
PubChem CID118559993
Molecular FormulaC15H14FNO3S
Molecular Weight307.35 g/mol
Exact Mass307.07
IUPAC Namemethyl (1S)-1-(3-fluoro-2-methylphenyl)-3-oxo-4-thiocyanatocyclopentane-1-carboxylate
SMILESCOC(=O)[C@@]1(c2cccc(F)c2C)CC(=O)C(SC#N)C1
InChIInChI=1S/C15H14FNO3S/c1-9-10(4-3-5-11(9)16)15(14(19)20-2)6-12(18)13(7-15)21-8-17/h3-5,13H,6-7H2,1-2H3/t13?,15-/m0/s1
InChIKeyCNMBHSMNFOWHES-WUJWULDRSA-N
XLogP2.49
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (1S)-1-(3-fluoro-2-methylphenyl)-3-oxo-4-thiocyanatocyclopentane-1-carboxylate?
The IUPAC name of methyl (1S)-1-(3-fluoro-2-methylphenyl)-3-oxo-4-thiocyanatocyclopentane-1-carboxylate (CID 118559993) is methyl (1S)-1-(3-fluoro-2-methylphenyl)-3-oxo-4-thiocyanatocyclopentane-1-carboxylate.
What is the SMILES notation for methyl (1S)-1-(3-fluoro-2-methylphenyl)-3-oxo-4-thiocyanatocyclopentane-1-carboxylate?
The canonical SMILES for methyl (1S)-1-(3-fluoro-2-methylphenyl)-3-oxo-4-thiocyanatocyclopentane-1-carboxylate is COC(=O)[C@@]1(c2cccc(F)c2C)CC(=O)C(SC#N)C1.
What is the InChIKey of methyl (1S)-1-(3-fluoro-2-methylphenyl)-3-oxo-4-thiocyanatocyclopentane-1-carboxylate?
The InChIKey is CNMBHSMNFOWHES-WUJWULDRSA-N. The full InChI is InChI=1S/C15H14FNO3S/c1-9-10(4-3-5-11(9)16)15(14(19)20-2)6-12(18)13(7-15)21-8-17/h3-5,13H,6-7H2,1-2H3/t13?,15-/m0/s1.
What are the key properties of methyl (1S)-1-(3-fluoro-2-methylphenyl)-3-oxo-4-thiocyanatocyclopentane-1-carboxylate?
methyl (1S)-1-(3-fluoro-2-methylphenyl)-3-oxo-4-thiocyanatocyclopentane-1-carboxylate has a molecular weight of 307.35 g/mol, XLogP of 2.49, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S)-1-(3-fluoro-2-methylphenyl)-3-oxo-4-thiocyanatocyclopentane-1-carboxylate is sourced from PubChem (CID 118559993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).