5-(2-bromoethylcarbamothioyl)-2-methylbenzenesulfonic acid

C10H12BrNO3S2 — CID 20688647

IUPAC5-(2-bromoethylcarbamothioyl)-2-methylbenzenesulfonic acid
SMILESCc1ccc(C(=S)NCCBr)cc1S(=O)(=O)O
InChIInChI=1S/C10H12BrNO3S2/c1-7-2-3-8(10(16)12-5-4-11)6-9(7)17(13,14)15/h2-3,6H,4-5H2,1H3,(H,12,16)(H,13,14,15)
InChIKeyUUBBDEXKRIWVQE-UHFFFAOYSA-N
MW338.25 g/mol
LogP1.90
Rot. Bonds4

About 5-(2-bromoethylcarbamothioyl)-2-methylbenzenesulfonic acid

5-(2-bromoethylcarbamothioyl)-2-methylbenzenesulfonic acid (PubChem CID 20688647) has the molecular formula C10H12BrNO3S2 and a molecular weight of 338.25 g/mol. Its IUPAC name is 5-(2-bromoethylcarbamothioyl)-2-methylbenzenesulfonic acid.

Molecular Properties

Compound Name5-(2-bromoethylcarbamothioyl)-2-methylbenzenesulfonic acid
PubChem CID20688647
Molecular FormulaC10H12BrNO3S2
Molecular Weight338.25 g/mol
Exact Mass336.94
IUPAC Name5-(2-bromoethylcarbamothioyl)-2-methylbenzenesulfonic acid
SMILESCc1ccc(C(=S)NCCBr)cc1S(=O)(=O)O
InChIInChI=1S/C10H12BrNO3S2/c1-7-2-3-8(10(16)12-5-4-11)6-9(7)17(13,14)15/h2-3,6H,4-5H2,1H3,(H,12,16)(H,13,14,15)
InChIKeyUUBBDEXKRIWVQE-UHFFFAOYSA-N
XLogP1.90
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.25
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2-bromoethylcarbamothioyl)-2-methylbenzenesulfonic acid?
The IUPAC name of 5-(2-bromoethylcarbamothioyl)-2-methylbenzenesulfonic acid (CID 20688647) is 5-(2-bromoethylcarbamothioyl)-2-methylbenzenesulfonic acid.
What is the SMILES notation for 5-(2-bromoethylcarbamothioyl)-2-methylbenzenesulfonic acid?
The canonical SMILES for 5-(2-bromoethylcarbamothioyl)-2-methylbenzenesulfonic acid is Cc1ccc(C(=S)NCCBr)cc1S(=O)(=O)O.
What is the InChIKey of 5-(2-bromoethylcarbamothioyl)-2-methylbenzenesulfonic acid?
The InChIKey is UUBBDEXKRIWVQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNO3S2/c1-7-2-3-8(10(16)12-5-4-11)6-9(7)17(13,14)15/h2-3,6H,4-5H2,1H3,(H,12,16)(H,13,14,15).
What are the key properties of 5-(2-bromoethylcarbamothioyl)-2-methylbenzenesulfonic acid?
5-(2-bromoethylcarbamothioyl)-2-methylbenzenesulfonic acid has a molecular weight of 338.25 g/mol, XLogP of 1.90, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-bromoethylcarbamothioyl)-2-methylbenzenesulfonic acid is sourced from PubChem (CID 20688647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).