(1S,4R)-3-bromo-3-[difluoro(methylsulfanyl)methyl]bicyclo[2.2.1]heptan-2-one

C9H11BrF2OS — CID 11781090

IUPAC(1S,4R)-3-bromo-3-[difluoro(methylsulfanyl)methyl]bicyclo[2.2.1]heptan-2-one
SMILESCSC(F)(F)C1(Br)C(=O)[C@H]2CC[C@@H]1C2
InChIInChI=1S/C9H11BrF2OS/c1-14-9(11,12)8(10)6-3-2-5(4-6)7(8)13/h5-6H,2-4H2,1H3/t5-,6+,8?/m0/s1
InChIKeyKUQDKNIMPPZORS-FWHJPCMOSA-N
MW285.15 g/mol
LogP3.07
Rot. Bonds2

About (1S,4R)-3-bromo-3-[difluoro(methylsulfanyl)methyl]bicyclo[2.2.1]heptan-2-one

(1S,4R)-3-bromo-3-[difluoro(methylsulfanyl)methyl]bicyclo[2.2.1]heptan-2-one (PubChem CID 11781090) has the molecular formula C9H11BrF2OS and a molecular weight of 285.15 g/mol. Its IUPAC name is (1S,4R)-3-bromo-3-[difluoro(methylsulfanyl)methyl]bicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name(1S,4R)-3-bromo-3-[difluoro(methylsulfanyl)methyl]bicyclo[2.2.1]heptan-2-one
PubChem CID11781090
Molecular FormulaC9H11BrF2OS
Molecular Weight285.15 g/mol
Exact Mass283.97
IUPAC Name(1S,4R)-3-bromo-3-[difluoro(methylsulfanyl)methyl]bicyclo[2.2.1]heptan-2-one
SMILESCSC(F)(F)C1(Br)C(=O)[C@H]2CC[C@@H]1C2
InChIInChI=1S/C9H11BrF2OS/c1-14-9(11,12)8(10)6-3-2-5(4-6)7(8)13/h5-6H,2-4H2,1H3/t5-,6+,8?/m0/s1
InChIKeyKUQDKNIMPPZORS-FWHJPCMOSA-N
XLogP3.07
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.15
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1R,4R)-3,3-dimethylbicyclo[2.2.1]heptan-2-one
CID 98049650
3-bromo-3-(methoxymethyl)bicyclo[2.2.1]heptan-2-one
CID 164667910
3,3-dihydroxybicyclo[2.2.1]heptan-2-one
CID 130030712
3-methyl-3-propan-2-ylbicyclo[2.2.1]heptan-2-one
CID 164833317
(1R,2R,4S)-2-methyl-3-oxobicyclo[2.2.1]heptane-2-carbaldehyde
CID 15599975
(1S,4R)-spiro[bicyclo[2.2.1]heptane-3,1'-cyclopentane]-2-one
CID 130826859
3-oxospiro[bicyclo[2.2.1]heptane-2,2'-cyclopropane]-1'-carboxylic acid
CID 175836658
(1S,3R,3'S,4R)-3'-acetyl-1'-methylspiro[bicyclo[2.2.1]heptane-3,5'-cyclopentene]-2-one
CID 11171999
(1R,4S)-3,3-bis(prop-2-enyl)bicyclo[2.2.1]heptan-2-one
CID 164833479
(3Z)-2,2-dimethyl-3-(nitromethylidene)bicyclo[2.2.1]heptane
CID 177403291
3-bromo-1-iodotricyclo[3.3.1.03,7]nonan-9-one
CID 621471
(1S,4S)-3,3-dibenzylbicyclo[2.2.1]heptan-2-one
CID 98516588

Frequently Asked Questions

What is the IUPAC name of (1S,4R)-3-bromo-3-[difluoro(methylsulfanyl)methyl]bicyclo[2.2.1]heptan-2-one?
The IUPAC name of (1S,4R)-3-bromo-3-[difluoro(methylsulfanyl)methyl]bicyclo[2.2.1]heptan-2-one (CID 11781090) is (1S,4R)-3-bromo-3-[difluoro(methylsulfanyl)methyl]bicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for (1S,4R)-3-bromo-3-[difluoro(methylsulfanyl)methyl]bicyclo[2.2.1]heptan-2-one?
The canonical SMILES for (1S,4R)-3-bromo-3-[difluoro(methylsulfanyl)methyl]bicyclo[2.2.1]heptan-2-one is CSC(F)(F)C1(Br)C(=O)[C@H]2CC[C@@H]1C2.
What is the InChIKey of (1S,4R)-3-bromo-3-[difluoro(methylsulfanyl)methyl]bicyclo[2.2.1]heptan-2-one?
The InChIKey is KUQDKNIMPPZORS-FWHJPCMOSA-N. The full InChI is InChI=1S/C9H11BrF2OS/c1-14-9(11,12)8(10)6-3-2-5(4-6)7(8)13/h5-6H,2-4H2,1H3/t5-,6+,8?/m0/s1.
What are the key properties of (1S,4R)-3-bromo-3-[difluoro(methylsulfanyl)methyl]bicyclo[2.2.1]heptan-2-one?
(1S,4R)-3-bromo-3-[difluoro(methylsulfanyl)methyl]bicyclo[2.2.1]heptan-2-one has a molecular weight of 285.15 g/mol, XLogP of 3.07, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-3-bromo-3-[difluoro(methylsulfanyl)methyl]bicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 11781090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).