methyl 2-[2-(propylamino)pentylsulfanyl]acetate

C11H23NO2S — CID 64612703

IUPACmethyl 2-[2-(propylamino)pentylsulfanyl]acetate
SMILESCCCNC(CCC)CSCC(=O)OC
InChIInChI=1S/C11H23NO2S/c1-4-6-10(12-7-5-2)8-15-9-11(13)14-3/h10,12H,4-9H2,1-3H3
InChIKeyISOROODPWAVFCB-UHFFFAOYSA-N
MW233.38 g/mol
LogP2.06
Rot. Bonds9

About methyl 2-[2-(propylamino)pentylsulfanyl]acetate

methyl 2-[2-(propylamino)pentylsulfanyl]acetate (PubChem CID 64612703) has the molecular formula C11H23NO2S and a molecular weight of 233.38 g/mol. Its IUPAC name is methyl 2-[2-(propylamino)pentylsulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(propylamino)pentylsulfanyl]acetate
PubChem CID64612703
Molecular FormulaC11H23NO2S
Molecular Weight233.38 g/mol
Exact Mass233.14
IUPAC Namemethyl 2-[2-(propylamino)pentylsulfanyl]acetate
SMILESCCCNC(CCC)CSCC(=O)OC
InChIInChI=1S/C11H23NO2S/c1-4-6-10(12-7-5-2)8-15-9-11(13)14-3/h10,12H,4-9H2,1-3H3
InChIKeyISOROODPWAVFCB-UHFFFAOYSA-N
XLogP2.06
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.38
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(propylamino)pentylsulfanyl]acetate?
The IUPAC name of methyl 2-[2-(propylamino)pentylsulfanyl]acetate (CID 64612703) is methyl 2-[2-(propylamino)pentylsulfanyl]acetate.
What is the SMILES notation for methyl 2-[2-(propylamino)pentylsulfanyl]acetate?
The canonical SMILES for methyl 2-[2-(propylamino)pentylsulfanyl]acetate is CCCNC(CCC)CSCC(=O)OC.
What is the InChIKey of methyl 2-[2-(propylamino)pentylsulfanyl]acetate?
The InChIKey is ISOROODPWAVFCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NO2S/c1-4-6-10(12-7-5-2)8-15-9-11(13)14-3/h10,12H,4-9H2,1-3H3.
What are the key properties of methyl 2-[2-(propylamino)pentylsulfanyl]acetate?
methyl 2-[2-(propylamino)pentylsulfanyl]acetate has a molecular weight of 233.38 g/mol, XLogP of 2.06, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(propylamino)pentylsulfanyl]acetate is sourced from PubChem (CID 64612703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).