methyl 4-[3-(methylamino)propylsulfanyl]benzoate

C12H17NO2S — CID 106441067

IUPACmethyl 4-[3-(methylamino)propylsulfanyl]benzoate
SMILESCNCCCSc1ccc(C(=O)OC)cc1
InChIInChI=1S/C12H17NO2S/c1-13-8-3-9-16-11-6-4-10(5-7-11)12(14)15-2/h4-7,13H,3,8-9H2,1-2H3
InChIKeyDLUQWECCBMFTTH-UHFFFAOYSA-N
MW239.34 g/mol
LogP2.17
Rot. Bonds6

About methyl 4-[3-(methylamino)propylsulfanyl]benzoate

methyl 4-[3-(methylamino)propylsulfanyl]benzoate (PubChem CID 106441067) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is methyl 4-[3-(methylamino)propylsulfanyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-(methylamino)propylsulfanyl]benzoate
PubChem CID106441067
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC Namemethyl 4-[3-(methylamino)propylsulfanyl]benzoate
SMILESCNCCCSc1ccc(C(=O)OC)cc1
InChIInChI=1S/C12H17NO2S/c1-13-8-3-9-16-11-6-4-10(5-7-11)12(14)15-2/h4-7,13H,3,8-9H2,1-2H3
InChIKeyDLUQWECCBMFTTH-UHFFFAOYSA-N
XLogP2.17
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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methyl 4-(3-ethoxy-3-oxopropyl)sulfanylbenzoate
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methyl 4-(2-oxoethylsulfanyl)benzoate
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methyl 3-[3-(4-fluorophenyl)sulfanylpropylcarbamoylamino]-4-methylbenzoate
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CID 102033956
methyl 4-(2,2,4,4-tetramethylpentylsulfanyl)benzoate
CID 142579308
methyl 4-[2-[3-(4-chlorophenyl)sulfanylpropanoylamino]ethyl]benzoate
CID 46530131
4-(4-chlorophenyl)sulfanyl-N-methylbutan-1-amine
CID 62583689
[4-(4-pentylsulfanylphenyl)phenyl] 4-(4-pentylsulfanylphenyl)benzoate
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Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(methylamino)propylsulfanyl]benzoate?
The IUPAC name of methyl 4-[3-(methylamino)propylsulfanyl]benzoate (CID 106441067) is methyl 4-[3-(methylamino)propylsulfanyl]benzoate.
What is the SMILES notation for methyl 4-[3-(methylamino)propylsulfanyl]benzoate?
The canonical SMILES for methyl 4-[3-(methylamino)propylsulfanyl]benzoate is CNCCCSc1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[3-(methylamino)propylsulfanyl]benzoate?
The InChIKey is DLUQWECCBMFTTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2S/c1-13-8-3-9-16-11-6-4-10(5-7-11)12(14)15-2/h4-7,13H,3,8-9H2,1-2H3.
What are the key properties of methyl 4-[3-(methylamino)propylsulfanyl]benzoate?
methyl 4-[3-(methylamino)propylsulfanyl]benzoate has a molecular weight of 239.34 g/mol, XLogP of 2.17, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(methylamino)propylsulfanyl]benzoate is sourced from PubChem (CID 106441067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).