methyl 1-[[(4-methylsulfanylphenyl)methylamino]methyl]cyclopropane-1-carboxylate

C14H19NO2S — CID 115247572

IUPACmethyl 1-[[(4-methylsulfanylphenyl)methylamino]methyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(CNCc2ccc(SC)cc2)CC1
InChIInChI=1S/C14H19NO2S/c1-17-13(16)14(7-8-14)10-15-9-11-3-5-12(18-2)6-4-11/h3-6,15H,7-10H2,1-2H3
InChIKeyLDRFRGRNRXWDKK-UHFFFAOYSA-N
MW265.38 g/mol
LogP2.45
Rot. Bonds6

About methyl 1-[[(4-methylsulfanylphenyl)methylamino]methyl]cyclopropane-1-carboxylate

methyl 1-[[(4-methylsulfanylphenyl)methylamino]methyl]cyclopropane-1-carboxylate (PubChem CID 115247572) has the molecular formula C14H19NO2S and a molecular weight of 265.38 g/mol. Its IUPAC name is methyl 1-[[(4-methylsulfanylphenyl)methylamino]methyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[(4-methylsulfanylphenyl)methylamino]methyl]cyclopropane-1-carboxylate
PubChem CID115247572
Molecular FormulaC14H19NO2S
Molecular Weight265.38 g/mol
Exact Mass265.11
IUPAC Namemethyl 1-[[(4-methylsulfanylphenyl)methylamino]methyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(CNCc2ccc(SC)cc2)CC1
InChIInChI=1S/C14H19NO2S/c1-17-13(16)14(7-8-14)10-15-9-11-3-5-12(18-2)6-4-11/h3-6,15H,7-10H2,1-2H3
InChIKeyLDRFRGRNRXWDKK-UHFFFAOYSA-N
XLogP2.45
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 1-[(4-methylsulfanylanilino)methyl]cyclopropane-1-carboxylate
CID 115247440
methyl 1-[(4-methylsulfanylphenyl)methyl]cyclobutane-1-carboxylate
CID 116929728
1-[[(4-methylsulfanylphenyl)methylamino]methyl]cyclobutan-1-ol
CID 111114566
methyl 1-[[(4-methoxy-3-methylphenyl)methylamino]methyl]cyclopropane-1-carboxylate
CID 115247551
ethyl 1-[[(4-fluorophenyl)methylamino]methyl]cyclopropane-1-carboxylate
CID 59555492
N-[[1-(aminomethyl)cyclopropyl]methyl]-1-(4-methylsulfanylphenyl)methanamine
CID 115244133
1-(4-methylsulfanylphenyl)-N-[(1-propylcyclopropyl)methyl]methanamine
CID 114099622
1-(hydroxymethyl)-N-[(4-methylsulfanylphenyl)methyl]cyclobutane-1-carboxamide
CID 115184071
methyl 1-[[2-(4-bromophenyl)ethylamino]methyl]cyclopropane-1-carboxylate
CID 115247650
methyl 1-[[(5-methylfuran-2-yl)methylamino]methyl]cyclopropane-1-carboxylate
CID 115247585
methyl 3-[(4-methylsulfanylanilino)methyl]oxetane-3-carboxylate
CID 115248600
methyl 1-[[(5-bromothiophen-2-yl)methylamino]methyl]cyclopropane-1-carboxylate
CID 115247559

Frequently Asked Questions

What is the IUPAC name of methyl 1-[[(4-methylsulfanylphenyl)methylamino]methyl]cyclopropane-1-carboxylate?
The IUPAC name of methyl 1-[[(4-methylsulfanylphenyl)methylamino]methyl]cyclopropane-1-carboxylate (CID 115247572) is methyl 1-[[(4-methylsulfanylphenyl)methylamino]methyl]cyclopropane-1-carboxylate.
What is the SMILES notation for methyl 1-[[(4-methylsulfanylphenyl)methylamino]methyl]cyclopropane-1-carboxylate?
The canonical SMILES for methyl 1-[[(4-methylsulfanylphenyl)methylamino]methyl]cyclopropane-1-carboxylate is COC(=O)C1(CNCc2ccc(SC)cc2)CC1.
What is the InChIKey of methyl 1-[[(4-methylsulfanylphenyl)methylamino]methyl]cyclopropane-1-carboxylate?
The InChIKey is LDRFRGRNRXWDKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2S/c1-17-13(16)14(7-8-14)10-15-9-11-3-5-12(18-2)6-4-11/h3-6,15H,7-10H2,1-2H3.
What are the key properties of methyl 1-[[(4-methylsulfanylphenyl)methylamino]methyl]cyclopropane-1-carboxylate?
methyl 1-[[(4-methylsulfanylphenyl)methylamino]methyl]cyclopropane-1-carboxylate has a molecular weight of 265.38 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[(4-methylsulfanylphenyl)methylamino]methyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 115247572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).