methyl 3-(3-ethoxypropylsulfanyl)-2-methylpropanoate

C10H20O3S — CID 65419600

IUPACmethyl 3-(3-ethoxypropylsulfanyl)-2-methylpropanoate
SMILESCCOCCCSCC(C)C(=O)OC
InChIInChI=1S/C10H20O3S/c1-4-13-6-5-7-14-8-9(2)10(11)12-3/h9H,4-8H2,1-3H3
InChIKeyUOABTDUTWAOGIY-UHFFFAOYSA-N
MW220.33 g/mol
LogP1.96
Rot. Bonds8

About methyl 3-(3-ethoxypropylsulfanyl)-2-methylpropanoate

methyl 3-(3-ethoxypropylsulfanyl)-2-methylpropanoate (PubChem CID 65419600) has the molecular formula C10H20O3S and a molecular weight of 220.33 g/mol. Its IUPAC name is methyl 3-(3-ethoxypropylsulfanyl)-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-(3-ethoxypropylsulfanyl)-2-methylpropanoate
PubChem CID65419600
Molecular FormulaC10H20O3S
Molecular Weight220.33 g/mol
Exact Mass220.11
IUPAC Namemethyl 3-(3-ethoxypropylsulfanyl)-2-methylpropanoate
SMILESCCOCCCSCC(C)C(=O)OC
InChIInChI=1S/C10H20O3S/c1-4-13-6-5-7-14-8-9(2)10(11)12-3/h9H,4-8H2,1-3H3
InChIKeyUOABTDUTWAOGIY-UHFFFAOYSA-N
XLogP1.96
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.33
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3-ethoxypropylsulfanyl)-2-methylpropanoic acid
CID 65176721
methyl 3-decylsulfanyl-2-methylpropanoate
CID 66112872
ethyl 3-(3-methoxypropylsulfanyl)-2-methylpropanoate
CID 63856088
methyl 3-(2-ethylsulfanylethylsulfanyl)-2-methylpropanoate
CID 115646956
methyl 5-ethoxy-2-methylpentanoate
CID 123669552
(2R)-2-acetamido-3-(3-ethoxypropylsulfanyl)propanoic acid
CID 107774697
methyl 3-(6-hydroxyhexylsulfanyl)-2-methylpropanoate
CID 103736343
ethyl 2-methyl-3-pentylsulfanylpropanoate
CID 107746182
methyl 3-hept-6-enylsulfanyl-2-methylpropanoate
CID 107005995
methyl 3-but-3-enylsulfanyl-2-methylpropanoate
CID 64722738
methyl 3-(3-amino-2-methyl-3-oxopropyl)sulfanyl-2-methylpropanoate
CID 66114217
methyl 3-[2-(dibutylamino)-2-oxoethyl]sulfanyl-2-methylpropanoate
CID 66115789

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-ethoxypropylsulfanyl)-2-methylpropanoate?
The IUPAC name of methyl 3-(3-ethoxypropylsulfanyl)-2-methylpropanoate (CID 65419600) is methyl 3-(3-ethoxypropylsulfanyl)-2-methylpropanoate.
What is the SMILES notation for methyl 3-(3-ethoxypropylsulfanyl)-2-methylpropanoate?
The canonical SMILES for methyl 3-(3-ethoxypropylsulfanyl)-2-methylpropanoate is CCOCCCSCC(C)C(=O)OC.
What is the InChIKey of methyl 3-(3-ethoxypropylsulfanyl)-2-methylpropanoate?
The InChIKey is UOABTDUTWAOGIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O3S/c1-4-13-6-5-7-14-8-9(2)10(11)12-3/h9H,4-8H2,1-3H3.
What are the key properties of methyl 3-(3-ethoxypropylsulfanyl)-2-methylpropanoate?
methyl 3-(3-ethoxypropylsulfanyl)-2-methylpropanoate has a molecular weight of 220.33 g/mol, XLogP of 1.96, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-ethoxypropylsulfanyl)-2-methylpropanoate is sourced from PubChem (CID 65419600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).