O-(4-bromophenyl) methylsulfanylmethanethioate

C8H7BrOS2 — CID 11832245

IUPACO-(4-bromophenyl) methylsulfanylmethanethioate
SMILESCSC(=S)Oc1ccc(Br)cc1
InChIInChI=1S/C8H7BrOS2/c1-12-8(11)10-7-4-2-6(9)3-5-7/h2-5H,1H3
InChIKeyVADALIWDPNDMIQ-UHFFFAOYSA-N
MW263.18 g/mol
LogP3.48
Rot. Bonds1

About O-(4-bromophenyl) methylsulfanylmethanethioate

O-(4-bromophenyl) methylsulfanylmethanethioate (PubChem CID 11832245) has the molecular formula C8H7BrOS2 and a molecular weight of 263.18 g/mol. Its IUPAC name is O-(4-bromophenyl) methylsulfanylmethanethioate.

Molecular Properties

Compound NameO-(4-bromophenyl) methylsulfanylmethanethioate
PubChem CID11832245
Molecular FormulaC8H7BrOS2
Molecular Weight263.18 g/mol
Exact Mass261.91
IUPAC NameO-(4-bromophenyl) methylsulfanylmethanethioate
SMILESCSC(=S)Oc1ccc(Br)cc1
InChIInChI=1S/C8H7BrOS2/c1-12-8(11)10-7-4-2-6(9)3-5-7/h2-5H,1H3
InChIKeyVADALIWDPNDMIQ-UHFFFAOYSA-N
XLogP3.48
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.18
LogP ≤ 53.48
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-bromophenyl) methylsulfanylmethanethioate?
The IUPAC name of O-(4-bromophenyl) methylsulfanylmethanethioate (CID 11832245) is O-(4-bromophenyl) methylsulfanylmethanethioate.
What is the SMILES notation for O-(4-bromophenyl) methylsulfanylmethanethioate?
The canonical SMILES for O-(4-bromophenyl) methylsulfanylmethanethioate is CSC(=S)Oc1ccc(Br)cc1.
What is the InChIKey of O-(4-bromophenyl) methylsulfanylmethanethioate?
The InChIKey is VADALIWDPNDMIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrOS2/c1-12-8(11)10-7-4-2-6(9)3-5-7/h2-5H,1H3.
What are the key properties of O-(4-bromophenyl) methylsulfanylmethanethioate?
O-(4-bromophenyl) methylsulfanylmethanethioate has a molecular weight of 263.18 g/mol, XLogP of 3.48, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-(4-bromophenyl) methylsulfanylmethanethioate is sourced from PubChem (CID 11832245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).