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

C8H5BrCl2OS2 — CID 166505099

IUPACO-(4-bromo-3-chloro-2-methylsulfanylphenyl) chloromethanethioate
SMILESCSc1c(OC(=S)Cl)ccc(Br)c1Cl
InChIInChI=1S/C8H5BrCl2OS2/c1-14-7-5(12-8(11)13)3-2-4(9)6(7)10/h2-3H,1H3
InChIKeyDOHNIDUECNEEPI-UHFFFAOYSA-N
MW332.07 g/mol
LogP4.73
Rot. Bonds2

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

O-(4-bromo-3-chloro-2-methylsulfanylphenyl) chloromethanethioate (PubChem CID 166505099) has the molecular formula C8H5BrCl2OS2 and a molecular weight of 332.07 g/mol. Its IUPAC name is O-(4-bromo-3-chloro-2-methylsulfanylphenyl) chloromethanethioate.

Molecular Properties

Compound NameO-(4-bromo-3-chloro-2-methylsulfanylphenyl) chloromethanethioate
PubChem CID166505099
Molecular FormulaC8H5BrCl2OS2
Molecular Weight332.07 g/mol
Exact Mass329.83
IUPAC NameO-(4-bromo-3-chloro-2-methylsulfanylphenyl) chloromethanethioate
SMILESCSc1c(OC(=S)Cl)ccc(Br)c1Cl
InChIInChI=1S/C8H5BrCl2OS2/c1-14-7-5(12-8(11)13)3-2-4(9)6(7)10/h2-3H,1H3
InChIKeyDOHNIDUECNEEPI-UHFFFAOYSA-N
XLogP4.73
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.07
LogP ≤ 54.73
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) chloromethanethioate?
The IUPAC name of O-(4-bromo-3-chloro-2-methylsulfanylphenyl) chloromethanethioate (CID 166505099) is O-(4-bromo-3-chloro-2-methylsulfanylphenyl) chloromethanethioate.
What is the SMILES notation for O-(4-bromo-3-chloro-2-methylsulfanylphenyl) chloromethanethioate?
The canonical SMILES for O-(4-bromo-3-chloro-2-methylsulfanylphenyl) chloromethanethioate is CSc1c(OC(=S)Cl)ccc(Br)c1Cl.
What is the InChIKey of O-(4-bromo-3-chloro-2-methylsulfanylphenyl) chloromethanethioate?
The InChIKey is DOHNIDUECNEEPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrCl2OS2/c1-14-7-5(12-8(11)13)3-2-4(9)6(7)10/h2-3H,1H3.
What are the key properties of O-(4-bromo-3-chloro-2-methylsulfanylphenyl) chloromethanethioate?
O-(4-bromo-3-chloro-2-methylsulfanylphenyl) chloromethanethioate has a molecular weight of 332.07 g/mol, XLogP of 4.73, 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) chloromethanethioate is sourced from PubChem (CID 166505099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).