S-(4-chlorophenyl) 5-bromofuran-2-carbothioate

C11H6BrClO2S — CID 21204753

IUPACS-(4-chlorophenyl) 5-bromofuran-2-carbothioate
SMILESO=C(Sc1ccc(Cl)cc1)c1ccc(Br)o1
InChIInChI=1S/C11H6BrClO2S/c12-10-6-5-9(15-10)11(14)16-8-3-1-7(13)2-4-8/h1-6H
InChIKeyXJZCWPMPEMTOAA-UHFFFAOYSA-N
MW317.59 g/mol
LogP4.63
Rot. Bonds2

About S-(4-chlorophenyl) 5-bromofuran-2-carbothioate

S-(4-chlorophenyl) 5-bromofuran-2-carbothioate (PubChem CID 21204753) has the molecular formula C11H6BrClO2S and a molecular weight of 317.59 g/mol. Its IUPAC name is S-(4-chlorophenyl) 5-bromofuran-2-carbothioate.

Molecular Properties

Compound NameS-(4-chlorophenyl) 5-bromofuran-2-carbothioate
PubChem CID21204753
Molecular FormulaC11H6BrClO2S
Molecular Weight317.59 g/mol
Exact Mass315.90
IUPAC NameS-(4-chlorophenyl) 5-bromofuran-2-carbothioate
SMILESO=C(Sc1ccc(Cl)cc1)c1ccc(Br)o1
InChIInChI=1S/C11H6BrClO2S/c12-10-6-5-9(15-10)11(14)16-8-3-1-7(13)2-4-8/h1-6H
InChIKeyXJZCWPMPEMTOAA-UHFFFAOYSA-N
XLogP4.63
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.59
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(5-bromofuran-2-yl)-(4-chlorophenyl)methanone
CID 43462859
5-bromo-N-[1-(4-chlorophenyl)-2-methylpropyl]furan-2-carboxamide
CID 16603694
5-bromofuran-2-carboxylate
CID 4069229
1-(5-bromofuran-2-yl)-2,2,2-trifluoroethanone
CID 67324487
5-bromofuran-2-carboxamide;hydrochloride
CID 175240071
(4-chloro-2-methylphenyl) 5-bromofuran-2-carboxylate
CID 1407236
5-bromo-N-(4-chloro-2-iodophenyl)furan-2-carboxamide
CID 103766854
1-(5-bromofuran-2-yl)propan-1-one
CID 14547080
5-bromo-N-[(E)-1-(4-chlorophenyl)propylideneamino]furan-2-carboxamide
CID 5334242
(E)-3-(5-bromofuran-2-yl)-3-chloroprop-2-enoic acid
CID 104654238
tert-butyl 5-bromofuran-2-carboxylate
CID 18788676
[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 5-bromofuran-2-carboxylate
CID 8014044

Frequently Asked Questions

What is the IUPAC name of S-(4-chlorophenyl) 5-bromofuran-2-carbothioate?
The IUPAC name of S-(4-chlorophenyl) 5-bromofuran-2-carbothioate (CID 21204753) is S-(4-chlorophenyl) 5-bromofuran-2-carbothioate.
What is the SMILES notation for S-(4-chlorophenyl) 5-bromofuran-2-carbothioate?
The canonical SMILES for S-(4-chlorophenyl) 5-bromofuran-2-carbothioate is O=C(Sc1ccc(Cl)cc1)c1ccc(Br)o1.
What is the InChIKey of S-(4-chlorophenyl) 5-bromofuran-2-carbothioate?
The InChIKey is XJZCWPMPEMTOAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6BrClO2S/c12-10-6-5-9(15-10)11(14)16-8-3-1-7(13)2-4-8/h1-6H.
What are the key properties of S-(4-chlorophenyl) 5-bromofuran-2-carbothioate?
S-(4-chlorophenyl) 5-bromofuran-2-carbothioate has a molecular weight of 317.59 g/mol, XLogP of 4.63, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(4-chlorophenyl) 5-bromofuran-2-carbothioate is sourced from PubChem (CID 21204753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).