butyl 2-(3-chloro-4-fluorophenyl)sulfanylacetate

C12H14ClFO2S — CID 54943154

IUPACbutyl 2-(3-chloro-4-fluorophenyl)sulfanylacetate
SMILESCCCCOC(=O)CSc1ccc(F)c(Cl)c1
InChIInChI=1S/C12H14ClFO2S/c1-2-3-6-16-12(15)8-17-9-4-5-11(14)10(13)7-9/h4-5,7H,2-3,6,8H2,1H3
InChIKeyWZFKNTRUKGZMPA-UHFFFAOYSA-N
MW276.76 g/mol
LogP3.91
Rot. Bonds6

About butyl 2-(3-chloro-4-fluorophenyl)sulfanylacetate

butyl 2-(3-chloro-4-fluorophenyl)sulfanylacetate (PubChem CID 54943154) has the molecular formula C12H14ClFO2S and a molecular weight of 276.76 g/mol. Its IUPAC name is butyl 2-(3-chloro-4-fluorophenyl)sulfanylacetate.

Molecular Properties

Compound Namebutyl 2-(3-chloro-4-fluorophenyl)sulfanylacetate
PubChem CID54943154
Molecular FormulaC12H14ClFO2S
Molecular Weight276.76 g/mol
Exact Mass276.04
IUPAC Namebutyl 2-(3-chloro-4-fluorophenyl)sulfanylacetate
SMILESCCCCOC(=O)CSc1ccc(F)c(Cl)c1
InChIInChI=1S/C12H14ClFO2S/c1-2-3-6-16-12(15)8-17-9-4-5-11(14)10(13)7-9/h4-5,7H,2-3,6,8H2,1H3
InChIKeyWZFKNTRUKGZMPA-UHFFFAOYSA-N
XLogP3.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.76
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

butyl 2-(4-amino-3-fluorophenyl)sulfanylacetate
CID 79141628
butyl 3-(4-chlorophenyl)sulfanylpropanoate
CID 16750592
butyl 2-(3-chloro-4-fluoroanilino)acetate
CID 83109062
butyl 3-chloro-4-fluorobenzoate
CID 79020284
2-(3-chloro-4-fluorophenyl)sulfanyl-N-[2-(4-ethoxyphenoxy)ethyl]acetamide
CID 18227991
butyl 2-(5-amino-2-chlorophenyl)sulfanylacetate
CID 79133347
butyl 2-[(3-chloro-4-fluorophenyl)methylamino]acetate
CID 55086734
butyl 2-(2-chloro-4-fluoro-5-isothiocyanatophenyl)sulfanylacetate
CID 22073128
2-chloro-4-ethylsulfanyl-1-fluorobenzene
CID 55220710
hexadecyl 2-phenylsulfanylacetate
CID 531636
butyl 2-(2,4-dichlorophenoxy)acetate
CID 7206
butyl 2-(5-carbonazidoyl-2-chloro-4-fluorophenyl)sulfanylacetate
CID 139689571

Frequently Asked Questions

What is the IUPAC name of butyl 2-(3-chloro-4-fluorophenyl)sulfanylacetate?
The IUPAC name of butyl 2-(3-chloro-4-fluorophenyl)sulfanylacetate (CID 54943154) is butyl 2-(3-chloro-4-fluorophenyl)sulfanylacetate.
What is the SMILES notation for butyl 2-(3-chloro-4-fluorophenyl)sulfanylacetate?
The canonical SMILES for butyl 2-(3-chloro-4-fluorophenyl)sulfanylacetate is CCCCOC(=O)CSc1ccc(F)c(Cl)c1.
What is the InChIKey of butyl 2-(3-chloro-4-fluorophenyl)sulfanylacetate?
The InChIKey is WZFKNTRUKGZMPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClFO2S/c1-2-3-6-16-12(15)8-17-9-4-5-11(14)10(13)7-9/h4-5,7H,2-3,6,8H2,1H3.
What are the key properties of butyl 2-(3-chloro-4-fluorophenyl)sulfanylacetate?
butyl 2-(3-chloro-4-fluorophenyl)sulfanylacetate has a molecular weight of 276.76 g/mol, XLogP of 3.91, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(3-chloro-4-fluorophenyl)sulfanylacetate is sourced from PubChem (CID 54943154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).