methyl 2-[2-chloro-5-(1-chloroethylideneamino)-4-fluorophenyl]sulfanylacetate

C11H10Cl2FNO2S — CID 18328260

IUPACmethyl 2-[2-chloro-5-(1-chloroethylideneamino)-4-fluorophenyl]sulfanylacetate
SMILESCOC(=O)CSc1cc(/N=C(\C)Cl)c(F)cc1Cl
InChIInChI=1S/C11H10Cl2FNO2S/c1-6(12)15-9-4-10(7(13)3-8(9)14)18-5-11(16)17-2/h3-4H,5H2,1-2H3/b15-6+
InChIKeyHUJKQVGFHBHABC-GIDUJCDVSA-N
MW310.18 g/mol
LogP4.03
Rot. Bonds4

About methyl 2-[2-chloro-5-(1-chloroethylideneamino)-4-fluorophenyl]sulfanylacetate

methyl 2-[2-chloro-5-(1-chloroethylideneamino)-4-fluorophenyl]sulfanylacetate (PubChem CID 18328260) has the molecular formula C11H10Cl2FNO2S and a molecular weight of 310.18 g/mol. Its IUPAC name is methyl 2-[2-chloro-5-(1-chloroethylideneamino)-4-fluorophenyl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[2-chloro-5-(1-chloroethylideneamino)-4-fluorophenyl]sulfanylacetate
PubChem CID18328260
Molecular FormulaC11H10Cl2FNO2S
Molecular Weight310.18 g/mol
Exact Mass308.98
IUPAC Namemethyl 2-[2-chloro-5-(1-chloroethylideneamino)-4-fluorophenyl]sulfanylacetate
SMILESCOC(=O)CSc1cc(/N=C(\C)Cl)c(F)cc1Cl
InChIInChI=1S/C11H10Cl2FNO2S/c1-6(12)15-9-4-10(7(13)3-8(9)14)18-5-11(16)17-2/h3-4H,5H2,1-2H3/b15-6+
InChIKeyHUJKQVGFHBHABC-GIDUJCDVSA-N
XLogP4.03
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.18
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-chloro-5-(1-chloroethylideneamino)-4-fluorophenyl]sulfanylacetate?
The IUPAC name of methyl 2-[2-chloro-5-(1-chloroethylideneamino)-4-fluorophenyl]sulfanylacetate (CID 18328260) is methyl 2-[2-chloro-5-(1-chloroethylideneamino)-4-fluorophenyl]sulfanylacetate.
What is the SMILES notation for methyl 2-[2-chloro-5-(1-chloroethylideneamino)-4-fluorophenyl]sulfanylacetate?
The canonical SMILES for methyl 2-[2-chloro-5-(1-chloroethylideneamino)-4-fluorophenyl]sulfanylacetate is COC(=O)CSc1cc(/N=C(\C)Cl)c(F)cc1Cl.
What is the InChIKey of methyl 2-[2-chloro-5-(1-chloroethylideneamino)-4-fluorophenyl]sulfanylacetate?
The InChIKey is HUJKQVGFHBHABC-GIDUJCDVSA-N. The full InChI is InChI=1S/C11H10Cl2FNO2S/c1-6(12)15-9-4-10(7(13)3-8(9)14)18-5-11(16)17-2/h3-4H,5H2,1-2H3/b15-6+.
What are the key properties of methyl 2-[2-chloro-5-(1-chloroethylideneamino)-4-fluorophenyl]sulfanylacetate?
methyl 2-[2-chloro-5-(1-chloroethylideneamino)-4-fluorophenyl]sulfanylacetate has a molecular weight of 310.18 g/mol, XLogP of 4.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-chloro-5-(1-chloroethylideneamino)-4-fluorophenyl]sulfanylacetate is sourced from PubChem (CID 18328260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).