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

C14H13ClFNO2S2 — CID 14601137

IUPACcyclopentyl 2-(2-chloro-4-fluoro-5-isothiocyanatophenyl)sulfanylacetate
SMILESO=C(CSc1cc(N=C=S)c(F)cc1Cl)OC1CCCC1
InChIInChI=1S/C14H13ClFNO2S2/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
InChIKeyBMKRXGKKCUVLSC-UHFFFAOYSA-N
MW345.85 g/mol
LogP4.79
Rot. Bonds5

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

cyclopentyl 2-(2-chloro-4-fluoro-5-isothiocyanatophenyl)sulfanylacetate (PubChem CID 14601137) has the molecular formula C14H13ClFNO2S2 and a molecular weight of 345.85 g/mol. Its IUPAC name is cyclopentyl 2-(2-chloro-4-fluoro-5-isothiocyanatophenyl)sulfanylacetate.

Molecular Properties

Compound Namecyclopentyl 2-(2-chloro-4-fluoro-5-isothiocyanatophenyl)sulfanylacetate
PubChem CID14601137
Molecular FormulaC14H13ClFNO2S2
Molecular Weight345.85 g/mol
Exact Mass345.01
IUPAC Namecyclopentyl 2-(2-chloro-4-fluoro-5-isothiocyanatophenyl)sulfanylacetate
SMILESO=C(CSc1cc(N=C=S)c(F)cc1Cl)OC1CCCC1
InChIInChI=1S/C14H13ClFNO2S2/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
InChIKeyBMKRXGKKCUVLSC-UHFFFAOYSA-N
XLogP4.79
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.85
LogP ≤ 54.79
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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Frequently Asked Questions

What is the IUPAC name of cyclopentyl 2-(2-chloro-4-fluoro-5-isothiocyanatophenyl)sulfanylacetate?
The IUPAC name of cyclopentyl 2-(2-chloro-4-fluoro-5-isothiocyanatophenyl)sulfanylacetate (CID 14601137) is cyclopentyl 2-(2-chloro-4-fluoro-5-isothiocyanatophenyl)sulfanylacetate.
What is the SMILES notation for cyclopentyl 2-(2-chloro-4-fluoro-5-isothiocyanatophenyl)sulfanylacetate?
The canonical SMILES for cyclopentyl 2-(2-chloro-4-fluoro-5-isothiocyanatophenyl)sulfanylacetate is O=C(CSc1cc(N=C=S)c(F)cc1Cl)OC1CCCC1.
What is the InChIKey of cyclopentyl 2-(2-chloro-4-fluoro-5-isothiocyanatophenyl)sulfanylacetate?
The InChIKey is BMKRXGKKCUVLSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClFNO2S2/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-chloro-4-fluoro-5-isothiocyanatophenyl)sulfanylacetate?
cyclopentyl 2-(2-chloro-4-fluoro-5-isothiocyanatophenyl)sulfanylacetate has a molecular weight of 345.85 g/mol, XLogP of 4.79, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl 2-(2-chloro-4-fluoro-5-isothiocyanatophenyl)sulfanylacetate is sourced from PubChem (CID 14601137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).