ethyl 2-(3-methoxypropylsulfinyl)pentanoate

C11H22O4S — CID 83049773

IUPACethyl 2-(3-methoxypropylsulfinyl)pentanoate
SMILESCCCC(C(=O)OCC)S(=O)CCCOC
InChIInChI=1S/C11H22O4S/c1-4-7-10(11(12)15-5-2)16(13)9-6-8-14-3/h10H,4-9H2,1-3H3
InChIKeyRAXBNTQVTKCELN-UHFFFAOYSA-N
MW250.36 g/mol
LogP1.50
Rot. Bonds9

About ethyl 2-(3-methoxypropylsulfinyl)pentanoate

ethyl 2-(3-methoxypropylsulfinyl)pentanoate (PubChem CID 83049773) has the molecular formula C11H22O4S and a molecular weight of 250.36 g/mol. Its IUPAC name is ethyl 2-(3-methoxypropylsulfinyl)pentanoate.

Molecular Properties

Compound Nameethyl 2-(3-methoxypropylsulfinyl)pentanoate
PubChem CID83049773
Molecular FormulaC11H22O4S
Molecular Weight250.36 g/mol
Exact Mass250.12
IUPAC Nameethyl 2-(3-methoxypropylsulfinyl)pentanoate
SMILESCCCC(C(=O)OCC)S(=O)CCCOC
InChIInChI=1S/C11H22O4S/c1-4-7-10(11(12)15-5-2)16(13)9-6-8-14-3/h10H,4-9H2,1-3H3
InChIKeyRAXBNTQVTKCELN-UHFFFAOYSA-N
XLogP1.50
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.36
LogP ≤ 51.50
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 2-(3-methylbutylsulfinyl)pentanoate
CID 107753438
ethyl 2-(3-methylbutylsulfinyl)butanoate
CID 107753433
3-(3-methoxypropylsulfinyl)butan-1-amine
CID 81193382
ethyl 2-benzylsulfinylpentanoate
CID 83049453
tert-butyl 2-(3-methoxypropylsulfinyl)propanoate
CID 66337243
ethyl 2-(methoxymethyl)pentanoate
CID 141084723
2-(3-methoxypropylsulfinyl)-N-methylpentan-3-amine
CID 64658222
ethyl 2-[bis(2-methoxyethyl)amino]pentanoate
CID 10912289
ethyl 2-cyano-2-(2-methoxyethoxy)acetate
CID 175231971
ethyl 2-(3-methoxypropoxy)butanoate
CID 64661459
2-(3-aminobutylsulfinyl)-N-(3-methoxypropyl)propanamide
CID 81193999
ethyl 1-methoxyhexan-3-ylsulfanylformate
CID 87129548

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-methoxypropylsulfinyl)pentanoate?
The IUPAC name of ethyl 2-(3-methoxypropylsulfinyl)pentanoate (CID 83049773) is ethyl 2-(3-methoxypropylsulfinyl)pentanoate.
What is the SMILES notation for ethyl 2-(3-methoxypropylsulfinyl)pentanoate?
The canonical SMILES for ethyl 2-(3-methoxypropylsulfinyl)pentanoate is CCCC(C(=O)OCC)S(=O)CCCOC.
What is the InChIKey of ethyl 2-(3-methoxypropylsulfinyl)pentanoate?
The InChIKey is RAXBNTQVTKCELN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O4S/c1-4-7-10(11(12)15-5-2)16(13)9-6-8-14-3/h10H,4-9H2,1-3H3.
What are the key properties of ethyl 2-(3-methoxypropylsulfinyl)pentanoate?
ethyl 2-(3-methoxypropylsulfinyl)pentanoate has a molecular weight of 250.36 g/mol, XLogP of 1.50, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-methoxypropylsulfinyl)pentanoate is sourced from PubChem (CID 83049773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).