cyclopentyl 2-(2-bromo-4-fluoro-5-isothiocyanatophenyl)sulfanylacetate

C14H13BrFNO2S2 — CID 19995645

IUPACcyclopentyl 2-(2-bromo-4-fluoro-5-isothiocyanatophenyl)sulfanylacetate
SMILESO=C(CSc1cc(N=C=S)c(F)cc1Br)OC1CCCC1
InChIInChI=1S/C14H13BrFNO2S2/c15-10-5-11(16)12(17-8-20)6-13(10)21-7-14(18)19-9-3-1-2-4-9/h5-6,9H,1-4,7H2
InChIKeyAUASPAULVOMFHY-UHFFFAOYSA-N
MW390.30 g/mol
LogP4.90
Rot. Bonds5

About cyclopentyl 2-(2-bromo-4-fluoro-5-isothiocyanatophenyl)sulfanylacetate

cyclopentyl 2-(2-bromo-4-fluoro-5-isothiocyanatophenyl)sulfanylacetate (PubChem CID 19995645) has the molecular formula C14H13BrFNO2S2 and a molecular weight of 390.30 g/mol. Its IUPAC name is cyclopentyl 2-(2-bromo-4-fluoro-5-isothiocyanatophenyl)sulfanylacetate.

Molecular Properties

Compound Namecyclopentyl 2-(2-bromo-4-fluoro-5-isothiocyanatophenyl)sulfanylacetate
PubChem CID19995645
Molecular FormulaC14H13BrFNO2S2
Molecular Weight390.30 g/mol
Exact Mass388.96
IUPAC Namecyclopentyl 2-(2-bromo-4-fluoro-5-isothiocyanatophenyl)sulfanylacetate
SMILESO=C(CSc1cc(N=C=S)c(F)cc1Br)OC1CCCC1
InChIInChI=1S/C14H13BrFNO2S2/c15-10-5-11(16)12(17-8-20)6-13(10)21-7-14(18)19-9-3-1-2-4-9/h5-6,9H,1-4,7H2
InChIKeyAUASPAULVOMFHY-UHFFFAOYSA-N
XLogP4.90
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.30
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

Ethyl 2-(2-bromo-4-fluoro-5-isocyanatophenyl)sulfanylpropanoate
CID 21804311
Butyl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanylpropanoate
CID 139689435
Methyl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanylpropanoate
CID 139689452
Butyl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanylbutanoate
CID 139689455
Butan-2-yl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanyl-3-methylbutanoate
CID 139689496
Propan-2-yl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanyl-3-methylbutanoate
CID 139689538
Propan-2-yl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanylpentanoate
CID 139689634
2-Methylpropyl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanylpentanoate
CID 139689682
2-Methylpropyl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanylbutanoate
CID 139689707
Methyl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanylpentanoate
CID 139689767
Propyl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanylpropanoate
CID 139689798
Propyl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanylpentanoate
CID 139689799

Frequently Asked Questions

What is the IUPAC name of cyclopentyl 2-(2-bromo-4-fluoro-5-isothiocyanatophenyl)sulfanylacetate?
The IUPAC name of cyclopentyl 2-(2-bromo-4-fluoro-5-isothiocyanatophenyl)sulfanylacetate (CID 19995645) is cyclopentyl 2-(2-bromo-4-fluoro-5-isothiocyanatophenyl)sulfanylacetate.
What is the SMILES notation for cyclopentyl 2-(2-bromo-4-fluoro-5-isothiocyanatophenyl)sulfanylacetate?
The canonical SMILES for cyclopentyl 2-(2-bromo-4-fluoro-5-isothiocyanatophenyl)sulfanylacetate is O=C(CSc1cc(N=C=S)c(F)cc1Br)OC1CCCC1.
What is the InChIKey of cyclopentyl 2-(2-bromo-4-fluoro-5-isothiocyanatophenyl)sulfanylacetate?
The InChIKey is AUASPAULVOMFHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrFNO2S2/c15-10-5-11(16)12(17-8-20)6-13(10)21-7-14(18)19-9-3-1-2-4-9/h5-6,9H,1-4,7H2.
What are the key properties of cyclopentyl 2-(2-bromo-4-fluoro-5-isothiocyanatophenyl)sulfanylacetate?
cyclopentyl 2-(2-bromo-4-fluoro-5-isothiocyanatophenyl)sulfanylacetate has a molecular weight of 390.30 g/mol, XLogP of 4.90, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl 2-(2-bromo-4-fluoro-5-isothiocyanatophenyl)sulfanylacetate is sourced from PubChem (CID 19995645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).