ethyl 2-(6-hydroxyhexylsulfanyl)acetate

C10H20O3S — CID 14536778

IUPACethyl 2-(6-hydroxyhexylsulfanyl)acetate
SMILESCCOC(=O)CSCCCCCCO
InChIInChI=1S/C10H20O3S/c1-2-13-10(12)9-14-8-6-4-3-5-7-11/h11H,2-9H2,1H3
InChIKeyPRVRBLZKKAIGPI-UHFFFAOYSA-N
MW220.33 g/mol
LogP1.84
Rot. Bonds9

About ethyl 2-(6-hydroxyhexylsulfanyl)acetate

ethyl 2-(6-hydroxyhexylsulfanyl)acetate (PubChem CID 14536778) has the molecular formula C10H20O3S and a molecular weight of 220.33 g/mol. Its IUPAC name is ethyl 2-(6-hydroxyhexylsulfanyl)acetate.

Molecular Properties

Compound Nameethyl 2-(6-hydroxyhexylsulfanyl)acetate
PubChem CID14536778
Molecular FormulaC10H20O3S
Molecular Weight220.33 g/mol
Exact Mass220.11
IUPAC Nameethyl 2-(6-hydroxyhexylsulfanyl)acetate
SMILESCCOC(=O)CSCCCCCCO
InChIInChI=1S/C10H20O3S/c1-2-13-10(12)9-14-8-6-4-3-5-7-11/h11H,2-9H2,1H3
InChIKeyPRVRBLZKKAIGPI-UHFFFAOYSA-N
XLogP1.84
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.33
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

S-(1-(2-(Acetyloxy)ethyl)butyl) ethanethioate
CID 2733977
3-(Methylthio)hexyl acetate
CID 62013
S-acetyl-6-mercaptohexanol
CID 11805272
3-(Butanoylthio)hexyl butanoate
CID 18941862
Hexyl 3-(methylthio)propanoate
CID 91748563
ethyl 2-[(2R)-4-hydroxybutan-2-yl]sulfanylacetate
CID 11521229
(s)-3-(Methylthio)hexyl acetate
CID 51382059
Methyl 2-(6-hydroxyhexylsulfanyl)acetate
CID 102362400
2-(6-Hydroxyhexylsulfanyl)ethyl acetate
CID 162408001
Methyl 3-((11-hydroxyundecyl)thio)propanoate
CID 169448070
Sodium 2-(1-hydroxytetradecylsulfanyl)acetate
CID 23696808
1,6-Dimercapto-2-hexanol triacetate
CID 145721327

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(6-hydroxyhexylsulfanyl)acetate?
The IUPAC name of ethyl 2-(6-hydroxyhexylsulfanyl)acetate (CID 14536778) is ethyl 2-(6-hydroxyhexylsulfanyl)acetate.
What is the SMILES notation for ethyl 2-(6-hydroxyhexylsulfanyl)acetate?
The canonical SMILES for ethyl 2-(6-hydroxyhexylsulfanyl)acetate is CCOC(=O)CSCCCCCCO.
What is the InChIKey of ethyl 2-(6-hydroxyhexylsulfanyl)acetate?
The InChIKey is PRVRBLZKKAIGPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O3S/c1-2-13-10(12)9-14-8-6-4-3-5-7-11/h11H,2-9H2,1H3.
What are the key properties of ethyl 2-(6-hydroxyhexylsulfanyl)acetate?
ethyl 2-(6-hydroxyhexylsulfanyl)acetate has a molecular weight of 220.33 g/mol, XLogP of 1.84, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(6-hydroxyhexylsulfanyl)acetate is sourced from PubChem (CID 14536778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).