(3-bromo-3,3-difluoroprop-1-en-2-yl)sulfanylbenzene

C9H7BrF2S — CID 10730369

IUPAC(3-bromo-3,3-difluoroprop-1-en-2-yl)sulfanylbenzene
SMILESC=C(Sc1ccccc1)C(F)(F)Br
InChIInChI=1S/C9H7BrF2S/c1-7(9(10,11)12)13-8-5-3-2-4-6-8/h2-6H,1H2
InChIKeyVVUJDSHJRFLSHT-UHFFFAOYSA-N
MW265.12 g/mol
LogP4.28
Rot. Bonds3

About (3-bromo-3,3-difluoroprop-1-en-2-yl)sulfanylbenzene

(3-bromo-3,3-difluoroprop-1-en-2-yl)sulfanylbenzene (PubChem CID 10730369) has the molecular formula C9H7BrF2S and a molecular weight of 265.12 g/mol. Its IUPAC name is (3-bromo-3,3-difluoroprop-1-en-2-yl)sulfanylbenzene.

Molecular Properties

Compound Name(3-bromo-3,3-difluoroprop-1-en-2-yl)sulfanylbenzene
PubChem CID10730369
Molecular FormulaC9H7BrF2S
Molecular Weight265.12 g/mol
Exact Mass263.94
IUPAC Name(3-bromo-3,3-difluoroprop-1-en-2-yl)sulfanylbenzene
SMILESC=C(Sc1ccccc1)C(F)(F)Br
InChIInChI=1S/C9H7BrF2S/c1-7(9(10,11)12)13-8-5-3-2-4-6-8/h2-6H,1H2
InChIKeyVVUJDSHJRFLSHT-UHFFFAOYSA-N
XLogP4.28
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.12
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 2755609
(2-bromo-1,1,2,2-tetrafluoroethyl)sulfanylbenzene
CID 12780693
1-S,4-S-diphenyl benzene-1,4-dicarbothioate
CID 15851968
[(3E)-4-chlorobuta-1,3-dien-2-yl]sulfanylbenzene
CID 13124322
1,1-difluoroprop-1-en-2-ylsulfanylbenzene
CID 11194757
S-phenyl (E)-3-methyl-2-methylidenepent-3-enethioate
CID 10727561
trifluoromethylsulfanylbenzene;hydrate
CID 174995188
[(Z)-2-bromo-3,3,3-trifluoroprop-1-enyl]sulfanylbenzene
CID 11087266
(E,2S,6R)-1,1,1,7,7,7-hexafluoro-4-phenylsulfanylhept-3-ene-2,6-diol
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CID 71368123

Frequently Asked Questions

What is the IUPAC name of (3-bromo-3,3-difluoroprop-1-en-2-yl)sulfanylbenzene?
The IUPAC name of (3-bromo-3,3-difluoroprop-1-en-2-yl)sulfanylbenzene (CID 10730369) is (3-bromo-3,3-difluoroprop-1-en-2-yl)sulfanylbenzene.
What is the SMILES notation for (3-bromo-3,3-difluoroprop-1-en-2-yl)sulfanylbenzene?
The canonical SMILES for (3-bromo-3,3-difluoroprop-1-en-2-yl)sulfanylbenzene is C=C(Sc1ccccc1)C(F)(F)Br.
What is the InChIKey of (3-bromo-3,3-difluoroprop-1-en-2-yl)sulfanylbenzene?
The InChIKey is VVUJDSHJRFLSHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrF2S/c1-7(9(10,11)12)13-8-5-3-2-4-6-8/h2-6H,1H2.
What are the key properties of (3-bromo-3,3-difluoroprop-1-en-2-yl)sulfanylbenzene?
(3-bromo-3,3-difluoroprop-1-en-2-yl)sulfanylbenzene has a molecular weight of 265.12 g/mol, XLogP of 4.28, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-3,3-difluoroprop-1-en-2-yl)sulfanylbenzene is sourced from PubChem (CID 10730369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).