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

C10H7ClFNO2S2 — CID 11833195

IUPACmethyl 2-(2-chloro-4-fluoro-5-isothiocyanatophenyl)sulfanylacetate
SMILESCOC(=O)CSc1cc(N=C=S)c(F)cc1Cl
InChIInChI=1S/C10H7ClFNO2S2/c1-15-10(14)4-17-9-3-8(13-5-16)7(12)2-6(9)11/h2-3H,4H2,1H3
InChIKeyNQOTUOORUGJGJM-UHFFFAOYSA-N
MW291.76 g/mol
LogP3.48
Rot. Bonds4

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

methyl 2-(2-chloro-4-fluoro-5-isothiocyanatophenyl)sulfanylacetate (PubChem CID 11833195) has the molecular formula C10H7ClFNO2S2 and a molecular weight of 291.76 g/mol. Its IUPAC name is methyl 2-(2-chloro-4-fluoro-5-isothiocyanatophenyl)sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-(2-chloro-4-fluoro-5-isothiocyanatophenyl)sulfanylacetate
PubChem CID11833195
Molecular FormulaC10H7ClFNO2S2
Molecular Weight291.76 g/mol
Exact Mass290.96
IUPAC Namemethyl 2-(2-chloro-4-fluoro-5-isothiocyanatophenyl)sulfanylacetate
SMILESCOC(=O)CSc1cc(N=C=S)c(F)cc1Cl
InChIInChI=1S/C10H7ClFNO2S2/c1-15-10(14)4-17-9-3-8(13-5-16)7(12)2-6(9)11/h2-3H,4H2,1H3
InChIKeyNQOTUOORUGJGJM-UHFFFAOYSA-N
XLogP3.48
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.76
LogP ≤ 53.48
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 methyl 2-(2-chloro-4-fluoro-5-isothiocyanatophenyl)sulfanylacetate?
The IUPAC name of methyl 2-(2-chloro-4-fluoro-5-isothiocyanatophenyl)sulfanylacetate (CID 11833195) is methyl 2-(2-chloro-4-fluoro-5-isothiocyanatophenyl)sulfanylacetate.
What is the SMILES notation for methyl 2-(2-chloro-4-fluoro-5-isothiocyanatophenyl)sulfanylacetate?
The canonical SMILES for methyl 2-(2-chloro-4-fluoro-5-isothiocyanatophenyl)sulfanylacetate is COC(=O)CSc1cc(N=C=S)c(F)cc1Cl.
What is the InChIKey of methyl 2-(2-chloro-4-fluoro-5-isothiocyanatophenyl)sulfanylacetate?
The InChIKey is NQOTUOORUGJGJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClFNO2S2/c1-15-10(14)4-17-9-3-8(13-5-16)7(12)2-6(9)11/h2-3H,4H2,1H3.
What are the key properties of methyl 2-(2-chloro-4-fluoro-5-isothiocyanatophenyl)sulfanylacetate?
methyl 2-(2-chloro-4-fluoro-5-isothiocyanatophenyl)sulfanylacetate has a molecular weight of 291.76 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-chloro-4-fluoro-5-isothiocyanatophenyl)sulfanylacetate is sourced from PubChem (CID 11833195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).