methyl 1-(3,4-difluoro-2-methylphenyl)cyclopentane-1-carboxylate;methylsulfanylmethane

C16H22F2O2S — CID 144726984

IUPACmethyl 1-(3,4-difluoro-2-methylphenyl)cyclopentane-1-carboxylate;methylsulfanylmethane
SMILESCOC(=O)C1(c2ccc(F)c(F)c2C)CCCC1.CSC
InChIInChI=1S/C14H16F2O2.C2H6S/c1-9-10(5-6-11(15)12(9)16)14(13(17)18-2)7-3-4-8-14;1-3-2/h5-6H,3-4,7-8H2,1-2H3;1-2H3
InChIKeyJLUUSSMWJDIAGS-UHFFFAOYSA-N
MW316.41 g/mol
LogP4.24
Rot. Bonds2

About methyl 1-(3,4-difluoro-2-methylphenyl)cyclopentane-1-carboxylate;methylsulfanylmethane

methyl 1-(3,4-difluoro-2-methylphenyl)cyclopentane-1-carboxylate;methylsulfanylmethane (PubChem CID 144726984) has the molecular formula C16H22F2O2S and a molecular weight of 316.41 g/mol. Its IUPAC name is methyl 1-(3,4-difluoro-2-methylphenyl)cyclopentane-1-carboxylate;methylsulfanylmethane.

Molecular Properties

Compound Namemethyl 1-(3,4-difluoro-2-methylphenyl)cyclopentane-1-carboxylate;methylsulfanylmethane
PubChem CID144726984
Molecular FormulaC16H22F2O2S
Molecular Weight316.41 g/mol
Exact Mass316.13
IUPAC Namemethyl 1-(3,4-difluoro-2-methylphenyl)cyclopentane-1-carboxylate;methylsulfanylmethane
SMILESCOC(=O)C1(c2ccc(F)c(F)c2C)CCCC1.CSC
InChIInChI=1S/C14H16F2O2.C2H6S/c1-9-10(5-6-11(15)12(9)16)14(13(17)18-2)7-3-4-8-14;1-3-2/h5-6H,3-4,7-8H2,1-2H3;1-2H3
InChIKeyJLUUSSMWJDIAGS-UHFFFAOYSA-N
XLogP4.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.41
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 1-(2-fluorophenyl)cyclobutane-1-carboxylate
CID 75487964
methyl 1-(2,4-dichlorophenyl)cyclopentane-1-carboxylate
CID 3454678
methyl 1-(5-chloro-2-fluorophenyl)cyclopropane-1-carboxylate
CID 116964008
1-(3,4-difluoro-2-methoxyphenyl)cyclohexane-1-carboxylic acid
CID 117428788
methyl 1-(3,4-difluorophenyl)cyclobutane-1-carboxylate
CID 116963872
methyl 1-(4-methylphenyl)cyclopentane-1-carboxylate
CID 59175396
methyl 1-(3-chloro-4-fluorophenyl)cyclobutane-1-carboxylate
CID 116963906
methyl 1-(3-fluoro-2-nitrophenyl)cyclopropane-1-carboxylate
CID 141259182
methyl 1-(5-ethynyl-2-methylthiophen-3-yl)cyclohexane-1-carboxylate
CID 143083245
methyl 1-(4-bromo-3-fluorophenyl)cyclobutane-1-carboxylate
CID 116989068
1-(4-fluoro-2,3-dimethoxyphenyl)cyclobutane-1-carboxylic acid
CID 117388602
methyl 1-(cyclopenten-1-yl)cyclopentane-1-carboxylate
CID 11819967

Frequently Asked Questions

What is the IUPAC name of methyl 1-(3,4-difluoro-2-methylphenyl)cyclopentane-1-carboxylate;methylsulfanylmethane?
The IUPAC name of methyl 1-(3,4-difluoro-2-methylphenyl)cyclopentane-1-carboxylate;methylsulfanylmethane (CID 144726984) is methyl 1-(3,4-difluoro-2-methylphenyl)cyclopentane-1-carboxylate;methylsulfanylmethane.
What is the SMILES notation for methyl 1-(3,4-difluoro-2-methylphenyl)cyclopentane-1-carboxylate;methylsulfanylmethane?
The canonical SMILES for methyl 1-(3,4-difluoro-2-methylphenyl)cyclopentane-1-carboxylate;methylsulfanylmethane is COC(=O)C1(c2ccc(F)c(F)c2C)CCCC1.CSC.
What is the InChIKey of methyl 1-(3,4-difluoro-2-methylphenyl)cyclopentane-1-carboxylate;methylsulfanylmethane?
The InChIKey is JLUUSSMWJDIAGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2O2.C2H6S/c1-9-10(5-6-11(15)12(9)16)14(13(17)18-2)7-3-4-8-14;1-3-2/h5-6H,3-4,7-8H2,1-2H3;1-2H3.
What are the key properties of methyl 1-(3,4-difluoro-2-methylphenyl)cyclopentane-1-carboxylate;methylsulfanylmethane?
methyl 1-(3,4-difluoro-2-methylphenyl)cyclopentane-1-carboxylate;methylsulfanylmethane has a molecular weight of 316.41 g/mol, XLogP of 4.24, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3,4-difluoro-2-methylphenyl)cyclopentane-1-carboxylate;methylsulfanylmethane is sourced from PubChem (CID 144726984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).