dimethyl 2-(4-methylsulfanylphenyl)cyclopropane-1,1-dicarboxylate

C14H16O4S — CID 166175090

IUPACdimethyl 2-(4-methylsulfanylphenyl)cyclopropane-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC1c1ccc(SC)cc1
InChIInChI=1S/C14H16O4S/c1-17-12(15)14(13(16)18-2)8-11(14)9-4-6-10(19-3)7-5-9/h4-7,11H,8H2,1-3H3
InChIKeyFGPPYLJDRSOLDD-UHFFFAOYSA-N
MW280.35 g/mol
LogP2.23
Rot. Bonds4

About dimethyl 2-(4-methylsulfanylphenyl)cyclopropane-1,1-dicarboxylate

dimethyl 2-(4-methylsulfanylphenyl)cyclopropane-1,1-dicarboxylate (PubChem CID 166175090) has the molecular formula C14H16O4S and a molecular weight of 280.35 g/mol. Its IUPAC name is dimethyl 2-(4-methylsulfanylphenyl)cyclopropane-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-(4-methylsulfanylphenyl)cyclopropane-1,1-dicarboxylate
PubChem CID166175090
Molecular FormulaC14H16O4S
Molecular Weight280.35 g/mol
Exact Mass280.08
IUPAC Namedimethyl 2-(4-methylsulfanylphenyl)cyclopropane-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC1c1ccc(SC)cc1
InChIInChI=1S/C14H16O4S/c1-17-12(15)14(13(16)18-2)8-11(14)9-4-6-10(19-3)7-5-9/h4-7,11H,8H2,1-3H3
InChIKeyFGPPYLJDRSOLDD-UHFFFAOYSA-N
XLogP2.23
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze dimethyl 2-(4-methylsulfanylphenyl)cyclopropane-1,1-dicarboxylate 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

Diethyl 2-phenylcyclopropane-1,1-dicarboxylate
CID 258820
1,1-Cyclopropanedicarboxylic acid, 2-phenyl-, dimethyl ester
CID 11195666
Dimethyl 2-(p-tolyl)cyclopropane-1,1-dicarboxylate
CID 15196930
Dimethyl 2-(1-phenylethenyl)cyclopropane-1,1-dicarboxylate
CID 23243650
Dimethyl 3-phenyl-4-(phenylsulfanylmethyl)cyclopentane-1,1-dicarboxylate
CID 101376300
Dimethyl 2-(2-methylphenyl)cyclopropane-1,1-dicarboxylate
CID 135044037
diethyl 4-ethenyl-6-methylsulfanyl-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate
CID 135066729
diethyl 2-[(Z)-4-methoxycarbonyloxybut-2-enyl]-2-[(4-methylsulfanylphenyl)methyl]propanedioate
CID 135073653
Dimethyl (S)-2-phenylcyclopropane-1,1-dicarboxylate
CID 11128222
Dimethyl 3-(4-fluorophenyl)-4-(4-(methylsulfonyl)phenyl)cyclopent-3-ene-1,1-dicarboxylate
CID 10342760
Dimethyl 2-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)cyclopent-3-ene-1,1-dicarboxylate
CID 22907685
Methyl 2,2-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]cyclopropane-1-carboxylate
CID 54345752

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(4-methylsulfanylphenyl)cyclopropane-1,1-dicarboxylate?
The IUPAC name of dimethyl 2-(4-methylsulfanylphenyl)cyclopropane-1,1-dicarboxylate (CID 166175090) is dimethyl 2-(4-methylsulfanylphenyl)cyclopropane-1,1-dicarboxylate.
What is the SMILES notation for dimethyl 2-(4-methylsulfanylphenyl)cyclopropane-1,1-dicarboxylate?
The canonical SMILES for dimethyl 2-(4-methylsulfanylphenyl)cyclopropane-1,1-dicarboxylate is COC(=O)C1(C(=O)OC)CC1c1ccc(SC)cc1.
What is the InChIKey of dimethyl 2-(4-methylsulfanylphenyl)cyclopropane-1,1-dicarboxylate?
The InChIKey is FGPPYLJDRSOLDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O4S/c1-17-12(15)14(13(16)18-2)8-11(14)9-4-6-10(19-3)7-5-9/h4-7,11H,8H2,1-3H3.
What are the key properties of dimethyl 2-(4-methylsulfanylphenyl)cyclopropane-1,1-dicarboxylate?
dimethyl 2-(4-methylsulfanylphenyl)cyclopropane-1,1-dicarboxylate has a molecular weight of 280.35 g/mol, XLogP of 2.23, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(4-methylsulfanylphenyl)cyclopropane-1,1-dicarboxylate is sourced from PubChem (CID 166175090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).