methyl 1-(4-fluoro-2-methylphenyl)sulfanylcyclopropane-1-carboxylate

C12H13FO2S — CID 117035096

IUPACmethyl 1-(4-fluoro-2-methylphenyl)sulfanylcyclopropane-1-carboxylate
SMILESCOC(=O)C1(Sc2ccc(F)cc2C)CC1
InChIInChI=1S/C12H13FO2S/c1-8-7-9(13)3-4-10(8)16-12(5-6-12)11(14)15-2/h3-4,7H,5-6H2,1-2H3
InChIKeyJUNSNCSZLZSFEV-UHFFFAOYSA-N
MW240.30 g/mol
LogP2.93
Rot. Bonds3

About methyl 1-(4-fluoro-2-methylphenyl)sulfanylcyclopropane-1-carboxylate

methyl 1-(4-fluoro-2-methylphenyl)sulfanylcyclopropane-1-carboxylate (PubChem CID 117035096) has the molecular formula C12H13FO2S and a molecular weight of 240.30 g/mol. Its IUPAC name is methyl 1-(4-fluoro-2-methylphenyl)sulfanylcyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-fluoro-2-methylphenyl)sulfanylcyclopropane-1-carboxylate
PubChem CID117035096
Molecular FormulaC12H13FO2S
Molecular Weight240.30 g/mol
Exact Mass240.06
IUPAC Namemethyl 1-(4-fluoro-2-methylphenyl)sulfanylcyclopropane-1-carboxylate
SMILESCOC(=O)C1(Sc2ccc(F)cc2C)CC1
InChIInChI=1S/C12H13FO2S/c1-8-7-9(13)3-4-10(8)16-12(5-6-12)11(14)15-2/h3-4,7H,5-6H2,1-2H3
InChIKeyJUNSNCSZLZSFEV-UHFFFAOYSA-N
XLogP2.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 1-(2-methoxy-4,5-dimethylphenyl)sulfanylcyclopropane-1-carboxylate
CID 117035105
methyl 1-(3,4-dimethylphenyl)sulfanylcyclopropane-1-carboxylate
CID 117035088
methyl 1-(3-methylphenyl)sulfanylcyclopropane-1-carboxylate
CID 117035109
1-(4-methoxy-2-methylphenyl)sulfanylcyclopentane-1-carboxylic acid
CID 117032244
4-fluoro-2-methyl-1-methylsulfanylbenzene
CID 53414601
1-(5-fluoro-2-methoxyphenyl)sulfanylcyclobutane-1-carboxylic acid
CID 116855414
methyl 1-[dimethylamino-(3-fluorophenyl)methyl]cyclopropane-1-carboxylate
CID 116912777
methyl (2S)-2-(4-fluoro-2-methylphenyl)-2-hydroxyacetate
CID 129367520
methyl 1-[(2,4-difluorophenyl)methyl]cyclopropane-1-carboxylate
CID 116929823
methyl 1-propan-2-ylsulfanylcyclopropane-1-carboxylate
CID 117035118
4-fluoro-2-methyl-1-prop-1-en-2-ylsulfanylbenzene
CID 146649535
(4-fluoro-2-methylphenyl) propanedithioate
CID 129075399

Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-fluoro-2-methylphenyl)sulfanylcyclopropane-1-carboxylate?
The IUPAC name of methyl 1-(4-fluoro-2-methylphenyl)sulfanylcyclopropane-1-carboxylate (CID 117035096) is methyl 1-(4-fluoro-2-methylphenyl)sulfanylcyclopropane-1-carboxylate.
What is the SMILES notation for methyl 1-(4-fluoro-2-methylphenyl)sulfanylcyclopropane-1-carboxylate?
The canonical SMILES for methyl 1-(4-fluoro-2-methylphenyl)sulfanylcyclopropane-1-carboxylate is COC(=O)C1(Sc2ccc(F)cc2C)CC1.
What is the InChIKey of methyl 1-(4-fluoro-2-methylphenyl)sulfanylcyclopropane-1-carboxylate?
The InChIKey is JUNSNCSZLZSFEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FO2S/c1-8-7-9(13)3-4-10(8)16-12(5-6-12)11(14)15-2/h3-4,7H,5-6H2,1-2H3.
What are the key properties of methyl 1-(4-fluoro-2-methylphenyl)sulfanylcyclopropane-1-carboxylate?
methyl 1-(4-fluoro-2-methylphenyl)sulfanylcyclopropane-1-carboxylate has a molecular weight of 240.30 g/mol, XLogP of 2.93, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-fluoro-2-methylphenyl)sulfanylcyclopropane-1-carboxylate is sourced from PubChem (CID 117035096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).