[(1R,2R)-2-[dichloro(fluoro)methyl]sulfanylcyclohexyl] acetate

C9H13Cl2FO2S — CID 134988474

IUPAC[(1R,2R)-2-[dichloro(fluoro)methyl]sulfanylcyclohexyl] acetate
SMILESCC(=O)O[C@@H]1CCCC[C@H]1SC(F)(Cl)Cl
InChIInChI=1S/C9H13Cl2FO2S/c1-6(13)14-7-4-2-3-5-8(7)15-9(10,11)12/h7-8H,2-5H2,1H3/t7-,8-/m1/s1
InChIKeyJFIJKQULEXTUIV-HTQZYQBOSA-N
MW275.17 g/mol
LogP3.65
Rot. Bonds3

About [(1R,2R)-2-[dichloro(fluoro)methyl]sulfanylcyclohexyl] acetate

[(1R,2R)-2-[dichloro(fluoro)methyl]sulfanylcyclohexyl] acetate (PubChem CID 134988474) has the molecular formula C9H13Cl2FO2S and a molecular weight of 275.17 g/mol. Its IUPAC name is [(1R,2R)-2-[dichloro(fluoro)methyl]sulfanylcyclohexyl] acetate.

Molecular Properties

Compound Name[(1R,2R)-2-[dichloro(fluoro)methyl]sulfanylcyclohexyl] acetate
PubChem CID134988474
Molecular FormulaC9H13Cl2FO2S
Molecular Weight275.17 g/mol
Exact Mass274.00
IUPAC Name[(1R,2R)-2-[dichloro(fluoro)methyl]sulfanylcyclohexyl] acetate
SMILESCC(=O)O[C@@H]1CCCC[C@H]1SC(F)(Cl)Cl
InChIInChI=1S/C9H13Cl2FO2S/c1-6(13)14-7-4-2-3-5-8(7)15-9(10,11)12/h7-8H,2-5H2,1H3/t7-,8-/m1/s1
InChIKeyJFIJKQULEXTUIV-HTQZYQBOSA-N
XLogP3.65
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.17
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(1S,2S)-2-fluorocyclohexyl] acetate
CID 45090703
[(1S,2S)-2-tert-butylsulfanylcyclohexyl] 2,2-dimethylpropanoate
CID 170542982
[(1R,2R)-2-methylcyclohexyl] acetate
CID 12705473
[(1R)-2-methoxycyclohexyl] acetate
CID 54050527
[(1S,2S)-2-methylcyclopentyl] acetate
CID 22212873
[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] acetate
CID 66824801
[(1R,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] acetate
CID 11065075
(2-acetylsulfanylcyclohexyl) formate
CID 57026071
[(2S)-2-methylsulfinylcyclohexyl] acetate
CID 145097634
(6-acetyloxycyclodecyl) acetate
CID 539578
[(1R,2R)-2-chlorocyclobutyl] acetate
CID 54233991
[(1R,2S,4R,5S)-2,4,5-triacetyloxycyclohexyl] acetate
CID 12026265

Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-2-[dichloro(fluoro)methyl]sulfanylcyclohexyl] acetate?
The IUPAC name of [(1R,2R)-2-[dichloro(fluoro)methyl]sulfanylcyclohexyl] acetate (CID 134988474) is [(1R,2R)-2-[dichloro(fluoro)methyl]sulfanylcyclohexyl] acetate.
What is the SMILES notation for [(1R,2R)-2-[dichloro(fluoro)methyl]sulfanylcyclohexyl] acetate?
The canonical SMILES for [(1R,2R)-2-[dichloro(fluoro)methyl]sulfanylcyclohexyl] acetate is CC(=O)O[C@@H]1CCCC[C@H]1SC(F)(Cl)Cl.
What is the InChIKey of [(1R,2R)-2-[dichloro(fluoro)methyl]sulfanylcyclohexyl] acetate?
The InChIKey is JFIJKQULEXTUIV-HTQZYQBOSA-N. The full InChI is InChI=1S/C9H13Cl2FO2S/c1-6(13)14-7-4-2-3-5-8(7)15-9(10,11)12/h7-8H,2-5H2,1H3/t7-,8-/m1/s1.
What are the key properties of [(1R,2R)-2-[dichloro(fluoro)methyl]sulfanylcyclohexyl] acetate?
[(1R,2R)-2-[dichloro(fluoro)methyl]sulfanylcyclohexyl] acetate has a molecular weight of 275.17 g/mol, XLogP of 3.65, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R)-2-[dichloro(fluoro)methyl]sulfanylcyclohexyl] acetate is sourced from PubChem (CID 134988474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).