2-(3-methoxypropylsulfanyl)ethyl but-3-enoate

C10H18O3S — CID 164839112

IUPAC2-(3-methoxypropylsulfanyl)ethyl but-3-enoate
SMILESC=CCC(=O)OCCSCCCOC
InChIInChI=1S/C10H18O3S/c1-3-5-10(11)13-7-9-14-8-4-6-12-2/h3H,1,4-9H2,2H3
InChIKeyMLALAMYEISABLP-UHFFFAOYSA-N
MW218.32 g/mol
LogP1.88
Rot. Bonds9

About 2-(3-methoxypropylsulfanyl)ethyl but-3-enoate

2-(3-methoxypropylsulfanyl)ethyl but-3-enoate (PubChem CID 164839112) has the molecular formula C10H18O3S and a molecular weight of 218.32 g/mol. Its IUPAC name is 2-(3-methoxypropylsulfanyl)ethyl but-3-enoate.

Molecular Properties

Compound Name2-(3-methoxypropylsulfanyl)ethyl but-3-enoate
PubChem CID164839112
Molecular FormulaC10H18O3S
Molecular Weight218.32 g/mol
Exact Mass218.10
IUPAC Name2-(3-methoxypropylsulfanyl)ethyl but-3-enoate
SMILESC=CCC(=O)OCCSCCCOC
InChIInChI=1S/C10H18O3S/c1-3-5-10(11)13-7-9-14-8-4-6-12-2/h3H,1,4-9H2,2H3
InChIKeyMLALAMYEISABLP-UHFFFAOYSA-N
XLogP1.88
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.32
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxypropylsulfanyl)ethyl but-3-enoate?
The IUPAC name of 2-(3-methoxypropylsulfanyl)ethyl but-3-enoate (CID 164839112) is 2-(3-methoxypropylsulfanyl)ethyl but-3-enoate.
What is the SMILES notation for 2-(3-methoxypropylsulfanyl)ethyl but-3-enoate?
The canonical SMILES for 2-(3-methoxypropylsulfanyl)ethyl but-3-enoate is C=CCC(=O)OCCSCCCOC.
What is the InChIKey of 2-(3-methoxypropylsulfanyl)ethyl but-3-enoate?
The InChIKey is MLALAMYEISABLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O3S/c1-3-5-10(11)13-7-9-14-8-4-6-12-2/h3H,1,4-9H2,2H3.
What are the key properties of 2-(3-methoxypropylsulfanyl)ethyl but-3-enoate?
2-(3-methoxypropylsulfanyl)ethyl but-3-enoate has a molecular weight of 218.32 g/mol, XLogP of 1.88, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxypropylsulfanyl)ethyl but-3-enoate is sourced from PubChem (CID 164839112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).