thiophen-2-ylmethyl 2-bromo-5-sulfanylbenzoate

C12H9BrO2S2 — CID 107018689

IUPACthiophen-2-ylmethyl 2-bromo-5-sulfanylbenzoate
SMILESO=C(OCc1cccs1)c1cc(S)ccc1Br
InChIInChI=1S/C12H9BrO2S2/c13-11-4-3-8(16)6-10(11)12(14)15-7-9-2-1-5-17-9/h1-6,16H,7H2
InChIKeyANDSXUHSYBZBBY-UHFFFAOYSA-N
MW329.24 g/mol
LogP4.16
Rot. Bonds3

About thiophen-2-ylmethyl 2-bromo-5-sulfanylbenzoate

thiophen-2-ylmethyl 2-bromo-5-sulfanylbenzoate (PubChem CID 107018689) has the molecular formula C12H9BrO2S2 and a molecular weight of 329.24 g/mol. Its IUPAC name is thiophen-2-ylmethyl 2-bromo-5-sulfanylbenzoate.

Molecular Properties

Compound Namethiophen-2-ylmethyl 2-bromo-5-sulfanylbenzoate
PubChem CID107018689
Molecular FormulaC12H9BrO2S2
Molecular Weight329.24 g/mol
Exact Mass327.92
IUPAC Namethiophen-2-ylmethyl 2-bromo-5-sulfanylbenzoate
SMILESO=C(OCc1cccs1)c1cc(S)ccc1Br
InChIInChI=1S/C12H9BrO2S2/c13-11-4-3-8(16)6-10(11)12(14)15-7-9-2-1-5-17-9/h1-6,16H,7H2
InChIKeyANDSXUHSYBZBBY-UHFFFAOYSA-N
XLogP4.16
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.24
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(3-chlorophenyl)methyl 2-bromo-5-sulfanylbenzoate
CID 107018861
thiophen-2-ylmethyl 2,5-dihydroxybenzoate
CID 172638963
thiophen-2-ylmethyl 5-bromo-2-chloropyridine-3-carboxylate
CID 62867303
thiophen-2-ylmethyl 4-aminobenzoate
CID 61322513
[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 2-bromo-5-fluorobenzoate
CID 55404837
thiophen-2-ylmethyl 2-fluoropyridine-3-carboxylate
CID 107271846
[2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 2-bromo-5-sulfamoylbenzoate
CID 27271058
2-bromo-5-hydroxy-N-(thiophen-2-ylmethyl)benzamide
CID 20776955
2-chloro-N-ethyl-5-sulfanyl-N-(thiophen-2-ylmethyl)benzamide
CID 107024588
thiophen-2-ylmethyl 2-amino-6-fluorobenzoate
CID 61233744
1-(2-bromo-5-fluorophenyl)-2-thiophen-2-ylethanone
CID 61056475
2-(4-bromo-3-methylphenyl)-2-(thiophen-2-ylmethylamino)acetamide
CID 66480373

Frequently Asked Questions

What is the IUPAC name of thiophen-2-ylmethyl 2-bromo-5-sulfanylbenzoate?
The IUPAC name of thiophen-2-ylmethyl 2-bromo-5-sulfanylbenzoate (CID 107018689) is thiophen-2-ylmethyl 2-bromo-5-sulfanylbenzoate.
What is the SMILES notation for thiophen-2-ylmethyl 2-bromo-5-sulfanylbenzoate?
The canonical SMILES for thiophen-2-ylmethyl 2-bromo-5-sulfanylbenzoate is O=C(OCc1cccs1)c1cc(S)ccc1Br.
What is the InChIKey of thiophen-2-ylmethyl 2-bromo-5-sulfanylbenzoate?
The InChIKey is ANDSXUHSYBZBBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrO2S2/c13-11-4-3-8(16)6-10(11)12(14)15-7-9-2-1-5-17-9/h1-6,16H,7H2.
What are the key properties of thiophen-2-ylmethyl 2-bromo-5-sulfanylbenzoate?
thiophen-2-ylmethyl 2-bromo-5-sulfanylbenzoate has a molecular weight of 329.24 g/mol, XLogP of 4.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for thiophen-2-ylmethyl 2-bromo-5-sulfanylbenzoate is sourced from PubChem (CID 107018689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).