methyl 1-(3-methylphenyl)sulfanylcyclopropane-1-carboxylate

C12H14O2S — CID 117035109

IUPACmethyl 1-(3-methylphenyl)sulfanylcyclopropane-1-carboxylate
SMILESCOC(=O)C1(Sc2cccc(C)c2)CC1
InChIInChI=1S/C12H14O2S/c1-9-4-3-5-10(8-9)15-12(6-7-12)11(13)14-2/h3-5,8H,6-7H2,1-2H3
InChIKeyKFLMRDAFIZCWRZ-UHFFFAOYSA-N
MW222.31 g/mol
LogP2.79
Rot. Bonds3

About methyl 1-(3-methylphenyl)sulfanylcyclopropane-1-carboxylate

methyl 1-(3-methylphenyl)sulfanylcyclopropane-1-carboxylate (PubChem CID 117035109) has the molecular formula C12H14O2S and a molecular weight of 222.31 g/mol. Its IUPAC name is methyl 1-(3-methylphenyl)sulfanylcyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3-methylphenyl)sulfanylcyclopropane-1-carboxylate
PubChem CID117035109
Molecular FormulaC12H14O2S
Molecular Weight222.31 g/mol
Exact Mass222.07
IUPAC Namemethyl 1-(3-methylphenyl)sulfanylcyclopropane-1-carboxylate
SMILESCOC(=O)C1(Sc2cccc(C)c2)CC1
InChIInChI=1S/C12H14O2S/c1-9-4-3-5-10(8-9)15-12(6-7-12)11(13)14-2/h3-5,8H,6-7H2,1-2H3
InChIKeyKFLMRDAFIZCWRZ-UHFFFAOYSA-N
XLogP2.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 1-(3-methylphenyl)sulfanylcyclopropane-1-carboxylate 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 1-(3,4-dimethylphenyl)sulfanylcyclopropane-1-carboxylate
CID 117035088
methyl 1-(3-chlorophenyl)sulfanylcyclobutane-1-carboxylate
CID 117035077
2-(3-methylphenyl)sulfanylspiro[3.5]nonane-2-carboxylic acid
CID 66112160
methyl 3-(3-methylphenyl)sulfanyl-1-(propan-2-ylamino)cyclopentane-1-carboxylate
CID 79645969
methyl 1-(3-methylphenyl)cyclopropane-1-carboxylate
CID 105444214
methyl 1-(2-methoxy-4,5-dimethylphenyl)sulfanylcyclopropane-1-carboxylate
CID 117035105
methyl 1-(3-methylbenzoyl)cyclobutane-1-carboxylate
CID 116922080
methyl 1-(3-methylphenyl)cyclobutane-1-carboxylate
CID 112724218
methyl 2-(3-methylphenyl)sulfanyl-2-methylsulfanylacetate
CID 154759578
methyl 1-(4-bromophenyl)sulfanylcyclobutane-1-carboxylate
CID 117035058
methyl 1-(4-fluoro-2-methylphenyl)sulfanylcyclopropane-1-carboxylate
CID 117035096
methyl 1-[methylamino-(3-methylphenyl)methyl]cyclopropane-1-carboxylate
CID 116959191

Frequently Asked Questions

What is the IUPAC name of methyl 1-(3-methylphenyl)sulfanylcyclopropane-1-carboxylate?
The IUPAC name of methyl 1-(3-methylphenyl)sulfanylcyclopropane-1-carboxylate (CID 117035109) is methyl 1-(3-methylphenyl)sulfanylcyclopropane-1-carboxylate.
What is the SMILES notation for methyl 1-(3-methylphenyl)sulfanylcyclopropane-1-carboxylate?
The canonical SMILES for methyl 1-(3-methylphenyl)sulfanylcyclopropane-1-carboxylate is COC(=O)C1(Sc2cccc(C)c2)CC1.
What is the InChIKey of methyl 1-(3-methylphenyl)sulfanylcyclopropane-1-carboxylate?
The InChIKey is KFLMRDAFIZCWRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O2S/c1-9-4-3-5-10(8-9)15-12(6-7-12)11(13)14-2/h3-5,8H,6-7H2,1-2H3.
What are the key properties of methyl 1-(3-methylphenyl)sulfanylcyclopropane-1-carboxylate?
methyl 1-(3-methylphenyl)sulfanylcyclopropane-1-carboxylate has a molecular weight of 222.31 g/mol, XLogP of 2.79, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3-methylphenyl)sulfanylcyclopropane-1-carboxylate is sourced from PubChem (CID 117035109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).