methyl 4-bromobenzenecarbodithioate

C8H7BrS2 — CID 14982611

IUPACmethyl 4-bromobenzenecarbodithioate
SMILESCSC(=S)c1ccc(Br)cc1
InChIInChI=1S/C8H7BrS2/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5H,1H3
InChIKeyWPBBZEMMZJZUGN-UHFFFAOYSA-N
MW247.18 g/mol
LogP3.49
Rot. Bonds1

About methyl 4-bromobenzenecarbodithioate

methyl 4-bromobenzenecarbodithioate (PubChem CID 14982611) has the molecular formula C8H7BrS2 and a molecular weight of 247.18 g/mol. Its IUPAC name is methyl 4-bromobenzenecarbodithioate.

Molecular Properties

Compound Namemethyl 4-bromobenzenecarbodithioate
PubChem CID14982611
Molecular FormulaC8H7BrS2
Molecular Weight247.18 g/mol
Exact Mass245.92
IUPAC Namemethyl 4-bromobenzenecarbodithioate
SMILESCSC(=S)c1ccc(Br)cc1
InChIInChI=1S/C8H7BrS2/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5H,1H3
InChIKeyWPBBZEMMZJZUGN-UHFFFAOYSA-N
XLogP3.49
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.18
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 methyl 4-bromobenzenecarbodithioate?
The IUPAC name of methyl 4-bromobenzenecarbodithioate (CID 14982611) is methyl 4-bromobenzenecarbodithioate.
What is the SMILES notation for methyl 4-bromobenzenecarbodithioate?
The canonical SMILES for methyl 4-bromobenzenecarbodithioate is CSC(=S)c1ccc(Br)cc1.
What is the InChIKey of methyl 4-bromobenzenecarbodithioate?
The InChIKey is WPBBZEMMZJZUGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrS2/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5H,1H3.
What are the key properties of methyl 4-bromobenzenecarbodithioate?
methyl 4-bromobenzenecarbodithioate has a molecular weight of 247.18 g/mol, XLogP of 3.49, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromobenzenecarbodithioate is sourced from PubChem (CID 14982611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).