ethyl 1-methoxyhexan-3-ylsulfanylformate

C10H20O3S — CID 87129548

IUPACethyl 1-methoxyhexan-3-ylsulfanylformate
SMILESCCCC(CCOC)SC(=O)OCC
InChIInChI=1S/C10H20O3S/c1-4-6-9(7-8-12-3)14-10(11)13-5-2/h9H,4-8H2,1-3H3
InChIKeyGWLIQCMCWOYRMA-UHFFFAOYSA-N
MW220.33 g/mol
LogP3.08
Rot. Bonds7

About ethyl 1-methoxyhexan-3-ylsulfanylformate

ethyl 1-methoxyhexan-3-ylsulfanylformate (PubChem CID 87129548) has the molecular formula C10H20O3S and a molecular weight of 220.33 g/mol. Its IUPAC name is ethyl 1-methoxyhexan-3-ylsulfanylformate.

Molecular Properties

Compound Nameethyl 1-methoxyhexan-3-ylsulfanylformate
PubChem CID87129548
Molecular FormulaC10H20O3S
Molecular Weight220.33 g/mol
Exact Mass220.11
IUPAC Nameethyl 1-methoxyhexan-3-ylsulfanylformate
SMILESCCCC(CCOC)SC(=O)OCC
InChIInChI=1S/C10H20O3S/c1-4-6-9(7-8-12-3)14-10(11)13-5-2/h9H,4-8H2,1-3H3
InChIKeyGWLIQCMCWOYRMA-UHFFFAOYSA-N
XLogP3.08
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.33
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

S-[(3R)-1-methoxyheptan-3-yl] ethanethioate
CID 12009859
ethyl 2-(methoxymethyl)pentanoate
CID 141084723
ethyl 2-[bis(2-methoxyethyl)amino]pentanoate
CID 10912289
ethyl 2-(ethylamino)-4-methoxybutanoate
CID 63041386
ethyl 2-acetamido-4-methoxybutanoate
CID 137321070
3-(2-methylpropanoylsulfanyl)hexyl acetate
CID 18941857
3-(disulfanyl)hexyl butanoate
CID 139761472
1,2-dimethoxyethane;ethyl acetate
CID 87198031
diethyl 2-[(1,3-diethoxy-1,3-dioxopropan-2-yl)disulfanyl]propanedioate
CID 139622070
ethyl (2S)-2-amino-3-methoxypropanoate
CID 55285113
ethyl 1-methoxypentan-3-yl carbonate
CID 155575061
ethyl 2-methoxycarbonylsulfanylpropanoate
CID 122588539

Frequently Asked Questions

What is the IUPAC name of ethyl 1-methoxyhexan-3-ylsulfanylformate?
The IUPAC name of ethyl 1-methoxyhexan-3-ylsulfanylformate (CID 87129548) is ethyl 1-methoxyhexan-3-ylsulfanylformate.
What is the SMILES notation for ethyl 1-methoxyhexan-3-ylsulfanylformate?
The canonical SMILES for ethyl 1-methoxyhexan-3-ylsulfanylformate is CCCC(CCOC)SC(=O)OCC.
What is the InChIKey of ethyl 1-methoxyhexan-3-ylsulfanylformate?
The InChIKey is GWLIQCMCWOYRMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O3S/c1-4-6-9(7-8-12-3)14-10(11)13-5-2/h9H,4-8H2,1-3H3.
What are the key properties of ethyl 1-methoxyhexan-3-ylsulfanylformate?
ethyl 1-methoxyhexan-3-ylsulfanylformate has a molecular weight of 220.33 g/mol, XLogP of 3.08, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-methoxyhexan-3-ylsulfanylformate is sourced from PubChem (CID 87129548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).