methyl 3-[(3,3-difluorocyclohexyl)methylsulfinyl]butanoate

C12H20F2O3S — CID 114224985

IUPACmethyl 3-[(3,3-difluorocyclohexyl)methylsulfinyl]butanoate
SMILESCOC(=O)CC(C)S(=O)CC1CCCC(F)(F)C1
InChIInChI=1S/C12H20F2O3S/c1-9(6-11(15)17-2)18(16)8-10-4-3-5-12(13,14)7-10/h9-10H,3-8H2,1-2H3
InChIKeyROTCFTQUUFJJNA-UHFFFAOYSA-N
MW282.35 g/mol
LogP2.51
Rot. Bonds5

About methyl 3-[(3,3-difluorocyclohexyl)methylsulfinyl]butanoate

methyl 3-[(3,3-difluorocyclohexyl)methylsulfinyl]butanoate (PubChem CID 114224985) has the molecular formula C12H20F2O3S and a molecular weight of 282.35 g/mol. Its IUPAC name is methyl 3-[(3,3-difluorocyclohexyl)methylsulfinyl]butanoate.

Molecular Properties

Compound Namemethyl 3-[(3,3-difluorocyclohexyl)methylsulfinyl]butanoate
PubChem CID114224985
Molecular FormulaC12H20F2O3S
Molecular Weight282.35 g/mol
Exact Mass282.11
IUPAC Namemethyl 3-[(3,3-difluorocyclohexyl)methylsulfinyl]butanoate
SMILESCOC(=O)CC(C)S(=O)CC1CCCC(F)(F)C1
InChIInChI=1S/C12H20F2O3S/c1-9(6-11(15)17-2)18(16)8-10-4-3-5-12(13,14)7-10/h9-10H,3-8H2,1-2H3
InChIKeyROTCFTQUUFJJNA-UHFFFAOYSA-N
XLogP2.51
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.35
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-(oxolan-2-ylmethylsulfinyl)butanoate
CID 66115323
1-cyclohexyl-3-(3,3-difluorocyclohexyl)-1-hydroxypropan-2-one
CID 114224662
methyl 3-(3,3,3-trifluoropropylsulfinyl)butanoate
CID 66115994
(3R)-1,1-difluoro-3-(2-methylpropyl)cyclohexane
CID 121406277
1-[(3,3-difluorocyclohexyl)methyl]-2,3-dimethylcyclohexan-1-ol
CID 114224493
methyl 3-[2-(1-methylpiperidin-2-yl)ethylsulfinyl]butanoate
CID 107913251
methyl 3-(cyclopentylmethylamino)butanoate
CID 43536965
2-(3,3-difluorocyclohexyl)-1-(4-ethylcyclohexyl)ethanone
CID 114224600
1-(3,3-difluorocyclohexyl)-3-methylbutan-1-one
CID 130484741
methyl 3-(3-amino-3-oxopropyl)sulfinylbutanoate
CID 66115093
methyl (3R)-3-(3,3-difluorocyclobutyl)oxybutanoate
CID 167481855
3-(2-chlorobutyl)-1,1-difluorocyclohexane
CID 126974576

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3,3-difluorocyclohexyl)methylsulfinyl]butanoate?
The IUPAC name of methyl 3-[(3,3-difluorocyclohexyl)methylsulfinyl]butanoate (CID 114224985) is methyl 3-[(3,3-difluorocyclohexyl)methylsulfinyl]butanoate.
What is the SMILES notation for methyl 3-[(3,3-difluorocyclohexyl)methylsulfinyl]butanoate?
The canonical SMILES for methyl 3-[(3,3-difluorocyclohexyl)methylsulfinyl]butanoate is COC(=O)CC(C)S(=O)CC1CCCC(F)(F)C1.
What is the InChIKey of methyl 3-[(3,3-difluorocyclohexyl)methylsulfinyl]butanoate?
The InChIKey is ROTCFTQUUFJJNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F2O3S/c1-9(6-11(15)17-2)18(16)8-10-4-3-5-12(13,14)7-10/h9-10H,3-8H2,1-2H3.
What are the key properties of methyl 3-[(3,3-difluorocyclohexyl)methylsulfinyl]butanoate?
methyl 3-[(3,3-difluorocyclohexyl)methylsulfinyl]butanoate has a molecular weight of 282.35 g/mol, XLogP of 2.51, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3,3-difluorocyclohexyl)methylsulfinyl]butanoate is sourced from PubChem (CID 114224985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).