O-(4-bromo-3-chloro-2-methylsulfanylphenyl) ethanethioate

C9H8BrClOS2 — CID 166505061

IUPACO-(4-bromo-3-chloro-2-methylsulfanylphenyl) ethanethioate
SMILESCSc1c(OC(C)=S)ccc(Br)c1Cl
InChIInChI=1S/C9H8BrClOS2/c1-5(13)12-7-4-3-6(10)8(11)9(7)14-2/h3-4H,1-2H3
InChIKeyPHIMOIOPVRBTCJ-UHFFFAOYSA-N
MW311.65 g/mol
LogP4.55
Rot. Bonds2

About O-(4-bromo-3-chloro-2-methylsulfanylphenyl) ethanethioate

O-(4-bromo-3-chloro-2-methylsulfanylphenyl) ethanethioate (PubChem CID 166505061) has the molecular formula C9H8BrClOS2 and a molecular weight of 311.65 g/mol. Its IUPAC name is O-(4-bromo-3-chloro-2-methylsulfanylphenyl) ethanethioate.

Molecular Properties

Compound NameO-(4-bromo-3-chloro-2-methylsulfanylphenyl) ethanethioate
PubChem CID166505061
Molecular FormulaC9H8BrClOS2
Molecular Weight311.65 g/mol
Exact Mass309.89
IUPAC NameO-(4-bromo-3-chloro-2-methylsulfanylphenyl) ethanethioate
SMILESCSc1c(OC(C)=S)ccc(Br)c1Cl
InChIInChI=1S/C9H8BrClOS2/c1-5(13)12-7-4-3-6(10)8(11)9(7)14-2/h3-4H,1-2H3
InChIKeyPHIMOIOPVRBTCJ-UHFFFAOYSA-N
XLogP4.55
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.65
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of O-(4-bromo-3-chloro-2-methylsulfanylphenyl) ethanethioate?
The IUPAC name of O-(4-bromo-3-chloro-2-methylsulfanylphenyl) ethanethioate (CID 166505061) is O-(4-bromo-3-chloro-2-methylsulfanylphenyl) ethanethioate.
What is the SMILES notation for O-(4-bromo-3-chloro-2-methylsulfanylphenyl) ethanethioate?
The canonical SMILES for O-(4-bromo-3-chloro-2-methylsulfanylphenyl) ethanethioate is CSc1c(OC(C)=S)ccc(Br)c1Cl.
What is the InChIKey of O-(4-bromo-3-chloro-2-methylsulfanylphenyl) ethanethioate?
The InChIKey is PHIMOIOPVRBTCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrClOS2/c1-5(13)12-7-4-3-6(10)8(11)9(7)14-2/h3-4H,1-2H3.
What are the key properties of O-(4-bromo-3-chloro-2-methylsulfanylphenyl) ethanethioate?
O-(4-bromo-3-chloro-2-methylsulfanylphenyl) ethanethioate has a molecular weight of 311.65 g/mol, XLogP of 4.55, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-(4-bromo-3-chloro-2-methylsulfanylphenyl) ethanethioate is sourced from PubChem (CID 166505061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).