ethyl 3-(3-methoxypropylsulfanyl)butanoate

C10H20O3S — CID 63856812

IUPACethyl 3-(3-methoxypropylsulfanyl)butanoate
SMILESCCOC(=O)CC(C)SCCCOC
InChIInChI=1S/C10H20O3S/c1-4-13-10(11)8-9(2)14-7-5-6-12-3/h9H,4-8H2,1-3H3
InChIKeyAITODHIYLKXGMF-UHFFFAOYSA-N
MW220.33 g/mol
LogP2.10
Rot. Bonds8

About ethyl 3-(3-methoxypropylsulfanyl)butanoate

ethyl 3-(3-methoxypropylsulfanyl)butanoate (PubChem CID 63856812) has the molecular formula C10H20O3S and a molecular weight of 220.33 g/mol. Its IUPAC name is ethyl 3-(3-methoxypropylsulfanyl)butanoate.

Molecular Properties

Compound Nameethyl 3-(3-methoxypropylsulfanyl)butanoate
PubChem CID63856812
Molecular FormulaC10H20O3S
Molecular Weight220.33 g/mol
Exact Mass220.11
IUPAC Nameethyl 3-(3-methoxypropylsulfanyl)butanoate
SMILESCCOC(=O)CC(C)SCCCOC
InChIInChI=1S/C10H20O3S/c1-4-13-10(11)8-9(2)14-7-5-6-12-3/h9H,4-8H2,1-3H3
InChIKeyAITODHIYLKXGMF-UHFFFAOYSA-N
XLogP2.10
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 ≤ 52.10
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

ethyl 3-octylsulfanylbutanoate
CID 101473802
methyl 3-nonylsulfanylbutanoate
CID 66115524
propyl 3-propylsulfanylbutanoate
CID 88902575
ethyl (3S)-3-methylsulfanylbutanoate
CID 76961471
methyl 3-(3-ethylsulfanylpropylsulfanyl)butanoate
CID 115659224
ethyl 3-(3-methoxypropylsulfanyl)-2-methylpropanoate
CID 63856088
[3-(3-hexadecylsulfanylbutanoyloxy)-2,2-bis(3-hexadecylsulfanylbutanoyloxymethyl)propyl] 3-hexadecylsulfanylbutanoate
CID 19990209
ethyl 5-methoxypentanoate
CID 21476247
2-(4-methoxybutylsulfanyl)propan-1-ol
CID 115687888
2-(3-methoxypropylsulfanyl)-N-methylpropan-1-amine
CID 63857263
ethyl 3-diethoxyphosphorylsulfanylbutanoate
CID 11335086
ethyl (3R)-3-[3-(4-fluorophenyl)-3-oxopropyl]sulfanylbutanoate
CID 97158700

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-methoxypropylsulfanyl)butanoate?
The IUPAC name of ethyl 3-(3-methoxypropylsulfanyl)butanoate (CID 63856812) is ethyl 3-(3-methoxypropylsulfanyl)butanoate.
What is the SMILES notation for ethyl 3-(3-methoxypropylsulfanyl)butanoate?
The canonical SMILES for ethyl 3-(3-methoxypropylsulfanyl)butanoate is CCOC(=O)CC(C)SCCCOC.
What is the InChIKey of ethyl 3-(3-methoxypropylsulfanyl)butanoate?
The InChIKey is AITODHIYLKXGMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O3S/c1-4-13-10(11)8-9(2)14-7-5-6-12-3/h9H,4-8H2,1-3H3.
What are the key properties of ethyl 3-(3-methoxypropylsulfanyl)butanoate?
ethyl 3-(3-methoxypropylsulfanyl)butanoate has a molecular weight of 220.33 g/mol, XLogP of 2.10, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-methoxypropylsulfanyl)butanoate is sourced from PubChem (CID 63856812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).