methyl 1-[(1-fluoro-2-methylpropan-2-yl)sulfanylmethyl]cyclohexane-1-carboxylate

C13H23FO2S — CID 58815103

IUPACmethyl 1-[(1-fluoro-2-methylpropan-2-yl)sulfanylmethyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1(CSC(C)(C)CF)CCCCC1
InChIInChI=1S/C13H23FO2S/c1-12(2,9-14)17-10-13(11(15)16-3)7-5-4-6-8-13/h4-10H2,1-3H3
InChIKeyCEULKCDVZDPADJ-UHFFFAOYSA-N
MW262.39 g/mol
LogP3.59
Rot. Bonds5

About methyl 1-[(1-fluoro-2-methylpropan-2-yl)sulfanylmethyl]cyclohexane-1-carboxylate

methyl 1-[(1-fluoro-2-methylpropan-2-yl)sulfanylmethyl]cyclohexane-1-carboxylate (PubChem CID 58815103) has the molecular formula C13H23FO2S and a molecular weight of 262.39 g/mol. Its IUPAC name is methyl 1-[(1-fluoro-2-methylpropan-2-yl)sulfanylmethyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(1-fluoro-2-methylpropan-2-yl)sulfanylmethyl]cyclohexane-1-carboxylate
PubChem CID58815103
Molecular FormulaC13H23FO2S
Molecular Weight262.39 g/mol
Exact Mass262.14
IUPAC Namemethyl 1-[(1-fluoro-2-methylpropan-2-yl)sulfanylmethyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1(CSC(C)(C)CF)CCCCC1
InChIInChI=1S/C13H23FO2S/c1-12(2,9-14)17-10-13(11(15)16-3)7-5-4-6-8-13/h4-10H2,1-3H3
InChIKeyCEULKCDVZDPADJ-UHFFFAOYSA-N
XLogP3.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.39
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Methyl 2-(trifluoromethyl)-7-thiabicyclo[2.2.1]heptane-2-carboxylate
CID 57959309
1-(Tert-butylsulfanylmethyl)-4,4-difluorocyclohexane-1-carboxylic acid
CID 58814825
Ethyl 1-(tert-butylsulfanylmethyl)-4,4-difluorocyclohexane-1-carboxylate
CID 58814859
Methyl 1-[[2-methyl-1-(trifluoromethylperoxysulfanyloxy)propan-2-yl]sulfanylmethyl]cyclohexane-1-carboxylate
CID 58815119
Methyl 1-[(1-fluoro-2-methylpropan-2-yl)sulfonylmethyl]cyclohexane-1-carboxylate
CID 70881665
Methyl 1-[[2-methyl-1-(trifluoromethylsulfonyloxy)propan-2-yl]sulfanylmethyl]cyclohexane-1-carboxylate
CID 89380494
2-Methylpropane;methyl 2-(trifluoromethyl)-7-thiabicyclo[2.2.1]heptane-2-carboxylate
CID 91603973
4,4-Difluoro-1-(propan-2-ylsulfanylmethyl)cyclohexane-1-carboxylic acid
CID 143106081
Methyl 2,6,6-trimethyl-5-(trifluoromethyl)-2-(3,3,3-trifluoropropylsulfanyl)heptanoate
CID 145518284
Methyl 6,6-dimethyl-5-(trifluoromethyl)-2-(3,3,3-trifluoropropylsulfanyl)heptanoate
CID 145518306
Methyl 2-(4,4-difluorocyclohexyl)-2-(3,3,3-trifluoropropylsulfanyl)acetate
CID 145543739
Methyl 2-(4-oxocyclohexyl)-2-(3,3,3-trifluoropropylsulfanyl)acetate
CID 145543769

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(1-fluoro-2-methylpropan-2-yl)sulfanylmethyl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 1-[(1-fluoro-2-methylpropan-2-yl)sulfanylmethyl]cyclohexane-1-carboxylate (CID 58815103) is methyl 1-[(1-fluoro-2-methylpropan-2-yl)sulfanylmethyl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 1-[(1-fluoro-2-methylpropan-2-yl)sulfanylmethyl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 1-[(1-fluoro-2-methylpropan-2-yl)sulfanylmethyl]cyclohexane-1-carboxylate is COC(=O)C1(CSC(C)(C)CF)CCCCC1.
What is the InChIKey of methyl 1-[(1-fluoro-2-methylpropan-2-yl)sulfanylmethyl]cyclohexane-1-carboxylate?
The InChIKey is CEULKCDVZDPADJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23FO2S/c1-12(2,9-14)17-10-13(11(15)16-3)7-5-4-6-8-13/h4-10H2,1-3H3.
What are the key properties of methyl 1-[(1-fluoro-2-methylpropan-2-yl)sulfanylmethyl]cyclohexane-1-carboxylate?
methyl 1-[(1-fluoro-2-methylpropan-2-yl)sulfanylmethyl]cyclohexane-1-carboxylate has a molecular weight of 262.39 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(1-fluoro-2-methylpropan-2-yl)sulfanylmethyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 58815103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).