S-(3-bromo-5-fluorophenyl) benzenecarbothioate

C13H8BrFOS — CID 86640896

IUPACS-(3-bromo-5-fluorophenyl) benzenecarbothioate
SMILESO=C(Sc1cc(F)cc(Br)c1)c1ccccc1
InChIInChI=1S/C13H8BrFOS/c14-10-6-11(15)8-12(7-10)17-13(16)9-4-2-1-3-5-9/h1-8H
InChIKeyILJRKINJORKSCA-UHFFFAOYSA-N
MW311.18 g/mol
LogP4.52
Rot. Bonds2

About S-(3-bromo-5-fluorophenyl) benzenecarbothioate

S-(3-bromo-5-fluorophenyl) benzenecarbothioate (PubChem CID 86640896) has the molecular formula C13H8BrFOS and a molecular weight of 311.18 g/mol. Its IUPAC name is S-(3-bromo-5-fluorophenyl) benzenecarbothioate.

Molecular Properties

Compound NameS-(3-bromo-5-fluorophenyl) benzenecarbothioate
PubChem CID86640896
Molecular FormulaC13H8BrFOS
Molecular Weight311.18 g/mol
Exact Mass309.95
IUPAC NameS-(3-bromo-5-fluorophenyl) benzenecarbothioate
SMILESO=C(Sc1cc(F)cc(Br)c1)c1ccccc1
InChIInChI=1S/C13H8BrFOS/c14-10-6-11(15)8-12(7-10)17-13(16)9-4-2-1-3-5-9/h1-8H
InChIKeyILJRKINJORKSCA-UHFFFAOYSA-N
XLogP4.52
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.18
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Benzenecarbothioic acid, S-phenyl ester
CID 97117
Benzenecarbothioic acid, S-(4-bromophenyl) ester
CID 34164
(E)-1-(4-bromophenyl)-2-(4-bromophenyl)sulfanyl-3-(2,4-difluorophenyl)prop-2-en-1-one
CID 24960744
(E)-1-(4-bromophenyl)-2-(4-bromophenyl)sulfanyl-3-(4-fluorophenyl)prop-2-en-1-one
CID 24962558
3-bromo-9H-thioxanthen-9-one
CID 15593708
1-(4-Bromophenyl)-2-phenylthioethan-1-one
CID 4224626
S-(4-Fluorophenyl) benzothioate
CID 721541
(E)-3-(4-bromophenyl)sulfonyl-1-(4-fluorophenyl)prop-2-en-1-one
CID 5713201
(E)-1-(4-bromophenyl)-3-(2,4-difluorophenyl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one
CID 52949530
(2Z)-7-bromo-2-[(4-fluorophenyl)methylidene]-1-benzothiophen-3-one
CID 155813887
S-(4-methylphenyl) 4-fluorobenzenecarbothioate
CID 829715
1-(4-Bromophenyl)-3-[(4-fluorophenyl)sulfonyl]-1-propanone
CID 3286828

Frequently Asked Questions

What is the IUPAC name of S-(3-bromo-5-fluorophenyl) benzenecarbothioate?
The IUPAC name of S-(3-bromo-5-fluorophenyl) benzenecarbothioate (CID 86640896) is S-(3-bromo-5-fluorophenyl) benzenecarbothioate.
What is the SMILES notation for S-(3-bromo-5-fluorophenyl) benzenecarbothioate?
The canonical SMILES for S-(3-bromo-5-fluorophenyl) benzenecarbothioate is O=C(Sc1cc(F)cc(Br)c1)c1ccccc1.
What is the InChIKey of S-(3-bromo-5-fluorophenyl) benzenecarbothioate?
The InChIKey is ILJRKINJORKSCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrFOS/c14-10-6-11(15)8-12(7-10)17-13(16)9-4-2-1-3-5-9/h1-8H.
What are the key properties of S-(3-bromo-5-fluorophenyl) benzenecarbothioate?
S-(3-bromo-5-fluorophenyl) benzenecarbothioate has a molecular weight of 311.18 g/mol, XLogP of 4.52, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-(3-bromo-5-fluorophenyl) benzenecarbothioate is sourced from PubChem (CID 86640896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).