S-[3-(2-ethoxyethoxy)propyl] ethanethioate

C9H18O3S — CID 59345692

IUPACS-[3-(2-ethoxyethoxy)propyl] ethanethioate
SMILESCCOCCOCCCSC(C)=O
InChIInChI=1S/C9H18O3S/c1-3-11-6-7-12-5-4-8-13-9(2)10/h3-8H2,1-2H3
InChIKeyNVLDDNGRZZMGEL-UHFFFAOYSA-N
MW206.31 g/mol
LogP1.71
Rot. Bonds8

About S-[3-(2-ethoxyethoxy)propyl] ethanethioate

S-[3-(2-ethoxyethoxy)propyl] ethanethioate (PubChem CID 59345692) has the molecular formula C9H18O3S and a molecular weight of 206.31 g/mol. Its IUPAC name is S-[3-(2-ethoxyethoxy)propyl] ethanethioate.

Molecular Properties

Compound NameS-[3-(2-ethoxyethoxy)propyl] ethanethioate
PubChem CID59345692
Molecular FormulaC9H18O3S
Molecular Weight206.31 g/mol
Exact Mass206.10
IUPAC NameS-[3-(2-ethoxyethoxy)propyl] ethanethioate
SMILESCCOCCOCCCSC(C)=O
InChIInChI=1S/C9H18O3S/c1-3-11-6-7-12-5-4-8-13-9(2)10/h3-8H2,1-2H3
InChIKeyNVLDDNGRZZMGEL-UHFFFAOYSA-N
XLogP1.71
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.31
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Acetic acid, (butylthio)-, ethyl ester
CID 10749796
3-(Butylsulfanyl)propyl acetate
CID 252566
2-Butylthioethyl acetate
CID 14343747
S-[2-(2-methoxyethoxy)ethyl] ethanethioate
CID 22033250
Fluoro-[3-[2-(2-methoxyethoxy)ethoxy]propyl]-dimethyl-lambda4-sulfane
CID 129214776
1,4-Dioxa-7,11-dithiacyclotridecan-9-one
CID 11953393
1,4,7,10-Tetraoxa-13,17-dithiacyclononadecane
CID 12250836
[(2S)-2-acetyloxy-2-butylsulfanylethyl] acetate
CID 134937969
[(2S)-2-acetyloxy-2-propan-2-ylsulfanylethyl] acetate
CID 134986206
1-[2-[2-(2-Methoxyethoxy)ethoxy]ethylsulfanyl]butane
CID 139212637
(2-Ethoxy-2-oxoethyl)-dipropylsulfanium
CID 116214
2-(Butylthio)-1-(isopropoxymethyl)ethyl acetate
CID 2895470

Frequently Asked Questions

What is the IUPAC name of S-[3-(2-ethoxyethoxy)propyl] ethanethioate?
The IUPAC name of S-[3-(2-ethoxyethoxy)propyl] ethanethioate (CID 59345692) is S-[3-(2-ethoxyethoxy)propyl] ethanethioate.
What is the SMILES notation for S-[3-(2-ethoxyethoxy)propyl] ethanethioate?
The canonical SMILES for S-[3-(2-ethoxyethoxy)propyl] ethanethioate is CCOCCOCCCSC(C)=O.
What is the InChIKey of S-[3-(2-ethoxyethoxy)propyl] ethanethioate?
The InChIKey is NVLDDNGRZZMGEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O3S/c1-3-11-6-7-12-5-4-8-13-9(2)10/h3-8H2,1-2H3.
What are the key properties of S-[3-(2-ethoxyethoxy)propyl] ethanethioate?
S-[3-(2-ethoxyethoxy)propyl] ethanethioate has a molecular weight of 206.31 g/mol, XLogP of 1.71, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-(2-ethoxyethoxy)propyl] ethanethioate is sourced from PubChem (CID 59345692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).