methyl 2-fluoro-4-[(3-methylcyclohexyl)sulfanylmethyl]benzoate

C16H21FO2S — CID 106698651

IUPACmethyl 2-fluoro-4-[(3-methylcyclohexyl)sulfanylmethyl]benzoate
SMILESCOC(=O)c1ccc(CSC2CCCC(C)C2)cc1F
InChIInChI=1S/C16H21FO2S/c1-11-4-3-5-13(8-11)20-10-12-6-7-14(15(17)9-12)16(18)19-2/h6-7,9,11,13H,3-5,8,10H2,1-2H3
InChIKeyMOGHOJPPURCAKF-UHFFFAOYSA-N
MW296.41 g/mol
LogP4.42
Rot. Bonds4

About methyl 2-fluoro-4-[(3-methylcyclohexyl)sulfanylmethyl]benzoate

methyl 2-fluoro-4-[(3-methylcyclohexyl)sulfanylmethyl]benzoate (PubChem CID 106698651) has the molecular formula C16H21FO2S and a molecular weight of 296.41 g/mol. Its IUPAC name is methyl 2-fluoro-4-[(3-methylcyclohexyl)sulfanylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 2-fluoro-4-[(3-methylcyclohexyl)sulfanylmethyl]benzoate
PubChem CID106698651
Molecular FormulaC16H21FO2S
Molecular Weight296.41 g/mol
Exact Mass296.12
IUPAC Namemethyl 2-fluoro-4-[(3-methylcyclohexyl)sulfanylmethyl]benzoate
SMILESCOC(=O)c1ccc(CSC2CCCC(C)C2)cc1F
InChIInChI=1S/C16H21FO2S/c1-11-4-3-5-13(8-11)20-10-12-6-7-14(15(17)9-12)16(18)19-2/h6-7,9,11,13H,3-5,8,10H2,1-2H3
InChIKeyMOGHOJPPURCAKF-UHFFFAOYSA-N
XLogP4.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 2-fluoro-4-[(3-methylcyclohexyl)sulfanylmethyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[(3-methylcyclohexyl)sulfanylmethyl]benzoate
CID 82975836
methyl 2-fluoro-4-[[(4-methylcyclohexyl)methylamino]methyl]benzoate
CID 106700027
methyl 4-[[(2,6-dimethylpiperidin-1-yl)amino]methyl]-2-fluorobenzoate
CID 106700337
methyl 4-(2-aminoethylsulfanylmethyl)-2-fluorobenzoate
CID 106698616
methyl 4-[(4-chlorophenyl)methylsulfanylmethyl]-2-fluorobenzoate
CID 106698746
methyl 4-[[cyclobutylmethyl(methyl)amino]methyl]-2-fluorobenzoate
CID 103749430
methyl 4-[[(3-ethylcyclohexyl)amino]methyl]-2-fluorobenzoate
CID 106700127
methyl 2-fluoro-4-[[(2-hydroxycyclohexyl)methylamino]methyl]benzoate
CID 106700136
methyl 4-[(2,5-dimethylpiperidin-1-yl)methyl]-2-fluorobenzoate
CID 103749510
methyl 4-[(4-chlorophenyl)sulfanylmethyl]-2-fluorobenzoate
CID 106698550
methyl 4-(cyclohexylsulfinylmethyl)-2-fluorobenzoate
CID 106700631
methyl 2-fluoro-4-(pentylsulfanylmethyl)benzoate
CID 107746201

Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-4-[(3-methylcyclohexyl)sulfanylmethyl]benzoate?
The IUPAC name of methyl 2-fluoro-4-[(3-methylcyclohexyl)sulfanylmethyl]benzoate (CID 106698651) is methyl 2-fluoro-4-[(3-methylcyclohexyl)sulfanylmethyl]benzoate.
What is the SMILES notation for methyl 2-fluoro-4-[(3-methylcyclohexyl)sulfanylmethyl]benzoate?
The canonical SMILES for methyl 2-fluoro-4-[(3-methylcyclohexyl)sulfanylmethyl]benzoate is COC(=O)c1ccc(CSC2CCCC(C)C2)cc1F.
What is the InChIKey of methyl 2-fluoro-4-[(3-methylcyclohexyl)sulfanylmethyl]benzoate?
The InChIKey is MOGHOJPPURCAKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FO2S/c1-11-4-3-5-13(8-11)20-10-12-6-7-14(15(17)9-12)16(18)19-2/h6-7,9,11,13H,3-5,8,10H2,1-2H3.
What are the key properties of methyl 2-fluoro-4-[(3-methylcyclohexyl)sulfanylmethyl]benzoate?
methyl 2-fluoro-4-[(3-methylcyclohexyl)sulfanylmethyl]benzoate has a molecular weight of 296.41 g/mol, XLogP of 4.42, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-4-[(3-methylcyclohexyl)sulfanylmethyl]benzoate is sourced from PubChem (CID 106698651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).